(6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid

C30H34N2O4 — CID 67653274

IUPAC(6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid
SMILESCOc1ccc(OC)c(CNC2C3CCN(C(C(=O)O)C3)[C@H]2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C30H34N2O4/c1-35-24-13-14-26(36-2)23(17-24)19-31-28-22-15-16-32(25(18-22)30(33)34)29(28)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17,22,25,27-29,31H,15-16,18-19H2,1-2H3,(H,33,34)/t22?,25?,28?,29-/m0/s1
InChIKeyYGWJBUMJXKVLQM-CFVKZIMHSA-N
MW486.61 g/mol
LogP4.54
Rot. Bonds9

About (6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid

(6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 67653274) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is (6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID67653274
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name(6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid
SMILESCOc1ccc(OC)c(CNC2C3CCN(C(C(=O)O)C3)[C@H]2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C30H34N2O4/c1-35-24-13-14-26(36-2)23(17-24)19-31-28-22-15-16-32(25(18-22)30(33)34)29(28)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17,22,25,27-29,31H,15-16,18-19H2,1-2H3,(H,33,34)/t22?,25?,28?,29-/m0/s1
InChIKeyYGWJBUMJXKVLQM-CFVKZIMHSA-N
XLogP4.54
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Related Compounds

6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-2-carboxamide
CID 142632743
(2R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-2-carboxamide
CID 70116486
6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 70116551
(3R)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 59045714
(3R,4R,5S,6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 70115526
2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 10160487
2-(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 139776499
2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 19811792
(2R,3S)-2-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 139640163
2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine
CID 57008007
2-benzhydryl-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.1]heptan-3-amine
CID 57067397
3-[3-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-4-methoxyphenyl]propane-1,2-diol
CID 67765020

Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid (CID 67653274) is (6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid is COc1ccc(OC)c(CNC2C3CCN(C(C(=O)O)C3)[C@H]2C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of (6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is YGWJBUMJXKVLQM-CFVKZIMHSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-35-24-13-14-26(36-2)23(17-24)19-31-28-22-15-16-32(25(18-22)30(33)34)29(28)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17,22,25,27-29,31H,15-16,18-19H2,1-2H3,(H,33,34)/t22?,25?,28?,29-/m0/s1.
What are the key properties of (6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
(6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 486.61 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 67653274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).