2-[[(2S,3S,11bS)-2-amino-10-methoxy-3-(3-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-1-morpholin-4-ylethanone;hydrochloride

C27H36ClN3O4 — CID 11605773

IUPAC2-[[(2S,3S,11bS)-2-amino-10-methoxy-3-(3-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-1-morpholin-4-ylethanone;hydrochloride
SMILESCOc1cc2c(cc1OCC(=O)N1CCOCC1)CCN1C[C@H](c3cccc(C)c3)[C@@H](N)C[C@@H]21.Cl
InChIInChI=1S/C27H35N3O4.ClH/c1-18-4-3-5-19(12-18)22-16-30-7-6-20-13-26(34-17-27(31)29-8-10-33-11-9-29)25(32-2)14-21(20)24(30)15-23(22)28;/h3-5,12-14,22-24H,6-11,15-17,28H2,1-2H3;1H/t22-,23+,24+;/m1./s1
InChIKeyZFWVXZJPLKFDDV-ZNBHNGSHSA-N
MW502.06 g/mol
LogP3.08
Rot. Bonds5

About 2-[[(2S,3S,11bS)-2-amino-10-methoxy-3-(3-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-1-morpholin-4-ylethanone;hydrochloride

2-[[(2S,3S,11bS)-2-amino-10-methoxy-3-(3-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-1-morpholin-4-ylethanone;hydrochloride (PubChem CID 11605773) has the molecular formula C27H36ClN3O4 and a molecular weight of 502.06 g/mol. Its IUPAC name is 2-[[(2S,3S,11bS)-2-amino-10-methoxy-3-(3-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-1-morpholin-4-ylethanone;hydrochloride.

Molecular Properties

Compound Name2-[[(2S,3S,11bS)-2-amino-10-methoxy-3-(3-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-1-morpholin-4-ylethanone;hydrochloride
PubChem CID11605773
Molecular FormulaC27H36ClN3O4
Molecular Weight502.06 g/mol
Exact Mass501.24
IUPAC Name2-[[(2S,3S,11bS)-2-amino-10-methoxy-3-(3-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-1-morpholin-4-ylethanone;hydrochloride
SMILESCOc1cc2c(cc1OCC(=O)N1CCOCC1)CCN1C[C@H](c3cccc(C)c3)[C@@H](N)C[C@@H]21.Cl
InChIInChI=1S/C27H35N3O4.ClH/c1-18-4-3-5-19(12-18)22-16-30-7-6-20-13-26(34-17-27(31)29-8-10-33-11-9-29)25(32-2)14-21(20)24(30)15-23(22)28;/h3-5,12-14,22-24H,6-11,15-17,28H2,1-2H3;1H/t22-,23+,24+;/m1./s1
InChIKeyZFWVXZJPLKFDDV-ZNBHNGSHSA-N
XLogP3.08
TPSA77.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.06
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S,3S,11bS)-2-amino-10-methoxy-3-(3-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-1-morpholin-4-ylethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(2R,3R,11bR)-2-amino-10-methoxy-3-(3-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-1-morpholin-4-ylethanone;hydrochloride
CID 11720282
2-[[2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-N-methylacetamide;hydrochloride
CID 57465191
(2S,3R,11bR)-9,10-dimethoxy-3-(3-methoxyphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 10151388
3-(3-ethylphenyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 72802310
(2R,3S)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 11176166
(2R,3S,11bS)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 59302784
2-[[(2R,3R)-2-amino-9-methoxy-3-(3-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-yl]oxy]acetamide
CID 11668383
2-[[(2S,3R,11bR)-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
CID 142689183
tert-butyl N-[2-[[(2S,3R,11bR)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]ethyl]carbamate
CID 142689181
methyl 2-[[(2S,3S,11bS)-2-amino-3-[4-(fluoromethyl)-2-pyridinyl]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]acetate
CID 11676315
[(2S,3S,11bS)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl] methanesulfonate;hydrochloride
CID 11511063
3-[[2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propanenitrile
CID 57465196

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S,11bS)-2-amino-10-methoxy-3-(3-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-1-morpholin-4-ylethanone;hydrochloride?
The IUPAC name of 2-[[(2S,3S,11bS)-2-amino-10-methoxy-3-(3-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-1-morpholin-4-ylethanone;hydrochloride (CID 11605773) is 2-[[(2S,3S,11bS)-2-amino-10-methoxy-3-(3-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-1-morpholin-4-ylethanone;hydrochloride.
What is the SMILES notation for 2-[[(2S,3S,11bS)-2-amino-10-methoxy-3-(3-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-1-morpholin-4-ylethanone;hydrochloride?
The canonical SMILES for 2-[[(2S,3S,11bS)-2-amino-10-methoxy-3-(3-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-1-morpholin-4-ylethanone;hydrochloride is COc1cc2c(cc1OCC(=O)N1CCOCC1)CCN1C[C@H](c3cccc(C)c3)[C@@H](N)C[C@@H]21.Cl.
What is the InChIKey of 2-[[(2S,3S,11bS)-2-amino-10-methoxy-3-(3-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-1-morpholin-4-ylethanone;hydrochloride?
The InChIKey is ZFWVXZJPLKFDDV-ZNBHNGSHSA-N. The full InChI is InChI=1S/C27H35N3O4.ClH/c1-18-4-3-5-19(12-18)22-16-30-7-6-20-13-26(34-17-27(31)29-8-10-33-11-9-29)25(32-2)14-21(20)24(30)15-23(22)28;/h3-5,12-14,22-24H,6-11,15-17,28H2,1-2H3;1H/t22-,23+,24+;/m1./s1.
What are the key properties of 2-[[(2S,3S,11bS)-2-amino-10-methoxy-3-(3-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-1-morpholin-4-ylethanone;hydrochloride?
2-[[(2S,3S,11bS)-2-amino-10-methoxy-3-(3-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-1-morpholin-4-ylethanone;hydrochloride has a molecular weight of 502.06 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S,11bS)-2-amino-10-methoxy-3-(3-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-1-morpholin-4-ylethanone;hydrochloride is sourced from PubChem (CID 11605773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).