(3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-methylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid

C30H34N2O3 — CID 57051463

IUPAC(3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-methylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESCOc1ccc(C)cc1CN[C@H]1[C@H]2CCN(C[C@@H]2C(=O)O)[C@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H34N2O3/c1-20-13-14-26(35-2)23(17-20)18-31-28-24-15-16-32(19-25(24)30(33)34)29(28)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,17,24-25,27-29,31H,15-16,18-19H2,1-2H3,(H,33,34)/t24-,25-,28-,29-/m0/s1
InChIKeyGKJVNRHHOMPGSG-NSIYGSDQSA-N
MW470.61 g/mol
LogP4.70
Rot. Bonds8

About (3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-methylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid

(3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-methylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 57051463) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is (3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-methylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-methylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
PubChem CID57051463
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC Name(3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-methylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESCOc1ccc(C)cc1CN[C@H]1[C@H]2CCN(C[C@@H]2C(=O)O)[C@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H34N2O3/c1-20-13-14-26(35-2)23(17-20)18-31-28-24-15-16-32(19-25(24)30(33)34)29(28)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,17,24-25,27-29,31H,15-16,18-19H2,1-2H3,(H,33,34)/t24-,25-,28-,29-/m0/s1
InChIKeyGKJVNRHHOMPGSG-NSIYGSDQSA-N
XLogP4.70
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-(sulfamoylmethyl)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 57200918
6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 70116551
(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
(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
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,6R)-6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 139622231
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
N-(2-amino-2-oxoethyl)-6-benzhydryl-5-[(2-methoxy-5-methylsulfinylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 23373742
2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine
CID 57008007

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-methylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The IUPAC name of (3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-methylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid (CID 57051463) is (3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-methylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid.
What is the SMILES notation for (3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-methylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The canonical SMILES for (3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-methylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid is COc1ccc(C)cc1CN[C@H]1[C@H]2CCN(C[C@@H]2C(=O)O)[C@H]1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-methylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The InChIKey is GKJVNRHHOMPGSG-NSIYGSDQSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-20-13-14-26(35-2)23(17-20)18-31-28-24-15-16-32(19-25(24)30(33)34)29(28)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,17,24-25,27-29,31H,15-16,18-19H2,1-2H3,(H,33,34)/t24-,25-,28-,29-/m0/s1.
What are the key properties of (3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-methylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
(3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-methylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid has a molecular weight of 470.61 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-methylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 57051463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).