2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]cyclopentane-1-carboxylic acid

C30H37ClN2O3 — CID 155696934

IUPAC2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]cyclopentane-1-carboxylic acid
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc(C(=O)NC4CCCC4C(=O)O)cc3)c(Cl)c1)C2
InChIInChI=1S/C30H37ClN2O3/c1-18-12-19-14-20(13-18)17-30(2,16-19)22-8-11-27(25(31)15-22)32-23-9-6-21(7-10-23)28(34)33-26-5-3-4-24(26)29(35)36/h6-11,15,18-20,24,26,32H,3-5,12-14,16-17H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyOFYYDBGEDNMQBB-UHFFFAOYSA-N
MW509.09 g/mol
LogP7.17
Rot. Bonds6

About 2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]cyclopentane-1-carboxylic acid

2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 155696934) has the molecular formula C30H37ClN2O3 and a molecular weight of 509.09 g/mol. Its IUPAC name is 2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]cyclopentane-1-carboxylic acid
PubChem CID155696934
Molecular FormulaC30H37ClN2O3
Molecular Weight509.09 g/mol
Exact Mass508.25
IUPAC Name2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]cyclopentane-1-carboxylic acid
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc(C(=O)NC4CCCC4C(=O)O)cc3)c(Cl)c1)C2
InChIInChI=1S/C30H37ClN2O3/c1-18-12-19-14-20(13-18)17-30(2,16-19)22-8-11-27(25(31)15-22)32-23-9-6-21(7-10-23)28(34)33-26-5-3-4-24(26)29(35)36/h6-11,15,18-20,24,26,32H,3-5,12-14,16-17H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyOFYYDBGEDNMQBB-UHFFFAOYSA-N
XLogP7.17
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.09
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

3-[[4-[[N-[(3-chlorophenyl)methyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
CID 18679909
3-[[4-[[(2-Amino-5-cyclohexylphenyl)-(4-chlorophenyl)methyl]amino]benzoyl]amino]propanoic acid
CID 142910972
Methyl 1-[4-[4-(1-adamantyl)-2-chloroanilino]benzoyl]piperidine-3-carboxylate
CID 155133702
2-[4-[4-(1-Adamantyl)-2-chloroanilino]anilino]cyclopentane-1-carboxylic acid
CID 155133733
(2R)-1-[4-[4-(1-adamantyl)-2-chloroanilino]benzoyl]pyrrolidine-2-carboxylic acid
CID 155133753
1-[4-[4-(1-Adamantyl)-2-chloroanilino]benzoyl]piperidine-3-carboxylic acid
CID 155133755
2-[4-[4-(1-Adamantyl)-2-chloroanilino]anilino]cyclohexane-1-carboxylic acid
CID 155134027
(2S)-1-[4-[4-(1-adamantyl)-2-chloroanilino]benzoyl]pyrrolidine-2-carboxylic acid
CID 155134666
Ethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carboxylate
CID 155697017
2-[4-[2-Chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carboxylic acid
CID 155697102
2-[[4-[2-Chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 155697216
Methyl 3-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]-2-propylhexanoate
CID 155697223

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]cyclopentane-1-carboxylic acid (CID 155696934) is 2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]cyclopentane-1-carboxylic acid is CC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc(C(=O)NC4CCCC4C(=O)O)cc3)c(Cl)c1)C2.
What is the InChIKey of 2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is OFYYDBGEDNMQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN2O3/c1-18-12-19-14-20(13-18)17-30(2,16-19)22-8-11-27(25(31)15-22)32-23-9-6-21(7-10-23)28(34)33-26-5-3-4-24(26)29(35)36/h6-11,15,18-20,24,26,32H,3-5,12-14,16-17H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]cyclopentane-1-carboxylic acid?
2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 509.09 g/mol, XLogP of 7.17, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 155696934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).