2-[[(2S,3S,11bS)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-N-(2H-tetrazol-5-yl)acetamide;hydrochloride

Update Time: 2025-04-25 16:33:36

	Common Name	2-[[(2S,3S,11bS)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-N-(2H-tetrazol-5-yl)acetamide;hydrochloride	English Name	2-[[(2S,3S,11bS)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-N-(2H-tetrazol-5-yl)acetamide;hydrochloride
	CAS NO.	N/A	Molecular Weight	514.0
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₅H₃₂ClN₇O₃	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	2-[[(2S,3S,11bS)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-N-(2H-tetrazol-5-yl)acetamide;hydrochloride

Molecular Formula	C25H32ClN7O3
Molecular Weight	514.0
Exact Mass	513.2255156
LogP	0.00
Standard SMILES	COc1cc2c(cc1OCC(=O)Nc1nn[nH]n1)CCN1CC(c3cc(C)ccc3C)C(N)CC21.Cl
Canonical SMILES	CC1=CC(=C(C=C1)C)C2CN3CCC4=CC(=C(C=C4C3CC2N)OC)OCC(=O)NC5=NNN=N5.Cl
Isomeric SMILES	CC1=CC(=C(C=C1)C)[C@H]2CN3CCC4=CC(=C(C=C4[C@@H]3C[C@@H]2N)OC)OCC(=O)NC5=NNN=N5.Cl
Standard InChI Identifier	InChI=1S/C25H31N7O3.ClH/c1-14-4-5-15(2)17(8-14)19-12-32-7-6-16-9-23(35-13-24(33)27-25-28-30-31-29-25)22(34-3)10-18(16)21(32)11-20(19)26;/h4-5,8-10,19-21H,6-7,11-13,26H2,1-3H3,(H2,27,28,29,30,31,33);1H/t19-,20+,21+;/m1./s1
Standard InChI Key	XGHAEVXFYYJLHY-CCXMUWKTSA-N
Compound Complexity	729.00
computational chemistry	Hydrogen Bond Acceptor Count：8 Hydrogen Bond Donor Count：4 Rotatable Bond Count：6 Heavy Atom Count：36 Total Chiral Atom Count：3 Defined Chiral Atom Count：3 Undefined Chiral Atom Count：0 Total Chiral Bond Count：0 Defined Chiral Bond Count：0 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：2 Tautomer Count：-1 Monoisotopic Mass：513.2255156