N-[4-[(9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)amino]phenyl]-4-methoxybenzamide;hydrochloride

C29H34ClN3O4 — CID 23333708

IUPACN-[4-[(9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)amino]phenyl]-4-methoxybenzamide;hydrochloride
SMILESCOc1ccc(C(=O)Nc2ccc(NC3CCN4CCc5cc(OC)c(OC)cc5C4C3)cc2)cc1.Cl
InChIInChI=1S/C29H33N3O4.ClH/c1-34-24-10-4-19(5-11-24)29(33)31-22-8-6-21(7-9-22)30-23-13-15-32-14-12-20-16-27(35-2)28(36-3)18-25(20)26(32)17-23;/h4-11,16,18,23,26,30H,12-15,17H2,1-3H3,(H,31,33);1H
InChIKeyWWGXXDYWGYMNDF-UHFFFAOYSA-N
MW524.06 g/mol
LogP5.56
Rot. Bonds7

About N-[4-[(9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)amino]phenyl]-4-methoxybenzamide;hydrochloride

N-[4-[(9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)amino]phenyl]-4-methoxybenzamide;hydrochloride (PubChem CID 23333708) has the molecular formula C29H34ClN3O4 and a molecular weight of 524.06 g/mol. Its IUPAC name is N-[4-[(9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)amino]phenyl]-4-methoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)amino]phenyl]-4-methoxybenzamide;hydrochloride
PubChem CID23333708
Molecular FormulaC29H34ClN3O4
Molecular Weight524.06 g/mol
Exact Mass523.22
IUPAC NameN-[4-[(9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)amino]phenyl]-4-methoxybenzamide;hydrochloride
SMILESCOc1ccc(C(=O)Nc2ccc(NC3CCN4CCc5cc(OC)c(OC)cc5C4C3)cc2)cc1.Cl
InChIInChI=1S/C29H33N3O4.ClH/c1-34-24-10-4-19(5-11-24)29(33)31-22-8-6-21(7-9-22)30-23-13-15-32-14-12-20-16-27(35-2)28(36-3)18-25(20)26(32)17-23;/h4-11,16,18,23,26,30H,12-15,17H2,1-3H3,(H,31,33);1H
InChIKeyWWGXXDYWGYMNDF-UHFFFAOYSA-N
XLogP5.56
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.06
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[(9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)amino]phenyl]-4-methoxybenzamide;hydrochloride with MolForge

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Related Compounds

N-(9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-4-ethoxybenzamide
CID 12940225
N-[4-(cyclopropylamino)phenyl]-4-methoxybenzamide
CID 112979959
N-[4-(cycloheptylamino)phenyl]-4-methoxybenzamide
CID 112984992
(2R,11bS)-9-methoxy-N-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 67567262
9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;dihydrochloride
CID 53464027
9,10-dimethoxy-2-phenyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;hydrochloride
CID 163342762
1-(4-methoxybenzoyl)-N-(4-methoxyphenyl)-2,3-dihydroindole-6-carboxamide
CID 53160317
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 3,4-dimethoxybenzoate
CID 19181553
N-[4-(3,4-dimethoxyanilino)phenyl]-4-methoxybenzamide
CID 112987995
4-[[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-N-methylbenzamide
CID 25485345
N-(4-chlorophenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 5070807
[(2R,11bS)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanamine
CID 71112848

Frequently Asked Questions

What is the IUPAC name of N-[4-[(9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)amino]phenyl]-4-methoxybenzamide;hydrochloride?
The IUPAC name of N-[4-[(9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)amino]phenyl]-4-methoxybenzamide;hydrochloride (CID 23333708) is N-[4-[(9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)amino]phenyl]-4-methoxybenzamide;hydrochloride.
What is the SMILES notation for N-[4-[(9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)amino]phenyl]-4-methoxybenzamide;hydrochloride?
The canonical SMILES for N-[4-[(9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)amino]phenyl]-4-methoxybenzamide;hydrochloride is COc1ccc(C(=O)Nc2ccc(NC3CCN4CCc5cc(OC)c(OC)cc5C4C3)cc2)cc1.Cl.
What is the InChIKey of N-[4-[(9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)amino]phenyl]-4-methoxybenzamide;hydrochloride?
The InChIKey is WWGXXDYWGYMNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4.ClH/c1-34-24-10-4-19(5-11-24)29(33)31-22-8-6-21(7-9-22)30-23-13-15-32-14-12-20-16-27(35-2)28(36-3)18-25(20)26(32)17-23;/h4-11,16,18,23,26,30H,12-15,17H2,1-3H3,(H,31,33);1H.
What are the key properties of N-[4-[(9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)amino]phenyl]-4-methoxybenzamide;hydrochloride?
N-[4-[(9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)amino]phenyl]-4-methoxybenzamide;hydrochloride has a molecular weight of 524.06 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)amino]phenyl]-4-methoxybenzamide;hydrochloride is sourced from PubChem (CID 23333708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).