6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide

C32H39N3O3 — CID 70116551

IUPAC6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCOc1ccc(OC)c(CNC2C3CCN(CC3C(=O)N(C)C)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C32H39N3O3/c1-34(2)32(36)27-21-35-18-17-26(27)30(33-20-24-19-25(37-3)15-16-28(24)38-4)31(35)29(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-16,19,26-27,29-31,33H,17-18,20-21H2,1-4H3
InChIKeyWCSNDUAOYRJSNY-UHFFFAOYSA-N
MW513.68 g/mol
LogP4.40
Rot. Bonds9

About 6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide

6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 70116551) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is 6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID70116551
Molecular FormulaC32H39N3O3
Molecular Weight513.68 g/mol
Exact Mass513.30
IUPAC Name6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCOc1ccc(OC)c(CNC2C3CCN(CC3C(=O)N(C)C)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C32H39N3O3/c1-34(2)32(36)27-21-35-18-17-26(27)30(33-20-24-19-25(37-3)15-16-28(24)38-4)31(35)29(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-16,19,26-27,29-31,33H,17-18,20-21H2,1-4H3
InChIKeyWCSNDUAOYRJSNY-UHFFFAOYSA-N
XLogP4.40
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.68
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide with MolForge

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Related Compounds

(3R,4R,5S,6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 70115526
(3R,4S,5S,6S)-6-benzhydryl-5-[(5-chloro-2-methoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride
CID 70115477
(3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 139622231
(3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-methylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 57051463
6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride
CID 67912564
(3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(2-methoxy-5-methylsulfanylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 139622247
(3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 57035720
2-[[6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]acetic acid;hydrochloride
CID 67767067
(3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-(sulfamoylmethyl)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 57200918
(3R,4R,5S,6S)-N-(1-amino-1-oxopropan-2-yl)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 23375987
N-(2-amino-2-oxoethyl)-6-benzhydryl-5-[(2-methoxy-5-methylsulfinylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 23373742
(6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid
CID 67653274

Frequently Asked Questions

What is the IUPAC name of 6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of 6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 70116551) is 6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for 6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for 6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide is COc1ccc(OC)c(CNC2C3CCN(CC3C(=O)N(C)C)C2C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is WCSNDUAOYRJSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-34(2)32(36)27-21-35-18-17-26(27)30(33-20-24-19-25(37-3)15-16-28(24)38-4)31(35)29(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-16,19,26-27,29-31,33H,17-18,20-21H2,1-4H3.
What are the key properties of 6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 513.68 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 70116551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).