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

C32H38N2O3 — CID 22882070

IUPAC(3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESCOc1ccc(C(C)C)cc1CN[C@H]1[C@H]2CCN(C[C@@H]2C(=O)O)[C@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H38N2O3/c1-21(2)24-14-15-28(37-3)25(18-24)19-33-30-26-16-17-34(20-27(26)32(35)36)31(30)29(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,18,21,26-27,29-31,33H,16-17,19-20H2,1-3H3,(H,35,36)/t26-,27-,30-,31-/m0/s1
InChIKeyUGYNIDYASJFWTR-FXZOGHEHSA-N
MW498.67 g/mol
LogP5.51
Rot. Bonds9

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

(3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 22882070) has the molecular formula C32H38N2O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is (3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
PubChem CID22882070
Molecular FormulaC32H38N2O3
Molecular Weight498.67 g/mol
Exact Mass498.29
IUPAC Name(3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESCOc1ccc(C(C)C)cc1CN[C@H]1[C@H]2CCN(C[C@@H]2C(=O)O)[C@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H38N2O3/c1-21(2)24-14-15-28(37-3)25(18-24)19-33-30-26-16-17-34(20-27(26)32(35)36)31(30)29(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,18,21,26-27,29-31,33H,16-17,19-20H2,1-3H3,(H,35,36)/t26-,27-,30-,31-/m0/s1
InChIKeyUGYNIDYASJFWTR-FXZOGHEHSA-N
XLogP5.51
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Maropitant
CID 204108
Ezlopitant
CID 188927
Ezlopitant, hydroxy-
CID 6426129
Ezlopitant, dehydro-
CID 6426122
(2S,3S,4S,5S)-4-[[5-(1-adamantyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 134532573
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858963
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 140859302
(2S,3S)-2-(Diphenylmethyl)-N-{[2-methoxy-5-(1-methylethyl)-phenyl]-methyl}-1-azabicyclo[2.2.2]octan-3-amine
CID 6426143
2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17905241
2-[3-[[(2-Benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]propan-1-ol
CID 54051310
6-Benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 9892125
6-Benzhydryl-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid
CID 18533774

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The IUPAC name of (3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid (CID 22882070) is (3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)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-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The canonical SMILES for (3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid is COc1ccc(C(C)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-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The InChIKey is UGYNIDYASJFWTR-FXZOGHEHSA-N. The full InChI is InChI=1S/C32H38N2O3/c1-21(2)24-14-15-28(37-3)25(18-24)19-33-30-26-16-17-34(20-27(26)32(35)36)31(30)29(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,18,21,26-27,29-31,33H,16-17,19-20H2,1-3H3,(H,35,36)/t26-,27-,30-,31-/m0/s1.
What are the key properties of (3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
(3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid has a molecular weight of 498.67 g/mol, XLogP of 5.51, 9 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-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 22882070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).