4-[4-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid

C32H35NO4 — CID 11692110

IUPAC4-[4-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid
SMILESCOc1ccc(C(=O)N(Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)C[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)cc1
InChIInChI=1S/C32H35NO4/c1-32(2)27-15-12-26(29(32)18-27)20-33(30(34)24-13-16-28(37-3)17-14-24)19-21-4-6-22(7-5-21)23-8-10-25(11-9-23)31(35)36/h4-11,13-14,16-17,26-27,29H,12,15,18-20H2,1-3H3,(H,35,36)/t26-,27-,29-/m0/s1
InChIKeyKSIQFXZJQOYFFN-YCVJPRETSA-N
MW497.64 g/mol
LogP6.78
Rot. Bonds8

About 4-[4-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid

4-[4-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid (PubChem CID 11692110) has the molecular formula C32H35NO4 and a molecular weight of 497.64 g/mol. Its IUPAC name is 4-[4-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid
PubChem CID11692110
Molecular FormulaC32H35NO4
Molecular Weight497.64 g/mol
Exact Mass497.26
IUPAC Name4-[4-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid
SMILESCOc1ccc(C(=O)N(Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)C[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)cc1
InChIInChI=1S/C32H35NO4/c1-32(2)27-15-12-26(29(32)18-27)20-33(30(34)24-13-16-28(37-3)17-14-24)19-21-4-6-22(7-5-21)23-8-10-25(11-9-23)31(35)36/h4-11,13-14,16-17,26-27,29H,12,15,18-20H2,1-3H3,(H,35,36)/t26-,27-,29-/m0/s1
InChIKeyKSIQFXZJQOYFFN-YCVJPRETSA-N
XLogP6.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[[2-(cyclohexen-1-yl)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid
CID 11584033
4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 67078697
4-[4-[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-2-oxoethylidene]cyclohexyl]oxybenzoic acid
CID 50940013
4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid
CID 39369991
N-tert-butyl-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 35214292
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
N-[[4-[4-[(cycloheptylamino)methyl]phenyl]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 139943894
N-(furan-2-ylmethyl)-N-[[4-(4-methoxyphenyl)phenyl]methyl]benzamide
CID 59260608
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 42724439
2-[carboxymethyl-[[(1R,2S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]amino]acetic acid
CID 129207061
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 78811592
4-(aminomethyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 119272533

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid (CID 11692110) is 4-[4-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid is COc1ccc(C(=O)N(Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)C[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)cc1.
What is the InChIKey of 4-[4-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is KSIQFXZJQOYFFN-YCVJPRETSA-N. The full InChI is InChI=1S/C32H35NO4/c1-32(2)27-15-12-26(29(32)18-27)20-33(30(34)24-13-16-28(37-3)17-14-24)19-21-4-6-22(7-5-21)23-8-10-25(11-9-23)31(35)36/h4-11,13-14,16-17,26-27,29H,12,15,18-20H2,1-3H3,(H,35,36)/t26-,27-,29-/m0/s1.
What are the key properties of 4-[4-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid?
4-[4-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 497.64 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 11692110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).