3-[[1-[[4-(1-cyclohexylethylcarbamoyl)-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid

C38H42N4O4 — CID 10145740

IUPAC3-[[1-[[4-(1-cyclohexylethylcarbamoyl)-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid
SMILESCC(NC(=O)c1c(CN2CCC(C(=O)Nc3cccc(C(=O)O)c3)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C38H42N4O4/c1-25(26-11-4-2-5-12-26)39-37(44)34-31-17-8-9-18-33(31)41-35(27-13-6-3-7-14-27)32(34)24-42-21-19-28(20-22-42)36(43)40-30-16-10-15-29(23-30)38(45)46/h3,6-10,13-18,23,25-26,28H,2,4-5,11-12,19-22,24H2,1H3,(H,39,44)(H,40,43)(H,45,46)
InChIKeyNNLGKSAZPDXCBN-UHFFFAOYSA-N
MW618.78 g/mol
LogP7.15
Rot. Bonds9

About 3-[[1-[[4-(1-cyclohexylethylcarbamoyl)-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid

3-[[1-[[4-(1-cyclohexylethylcarbamoyl)-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid (PubChem CID 10145740) has the molecular formula C38H42N4O4 and a molecular weight of 618.78 g/mol. Its IUPAC name is 3-[[1-[[4-(1-cyclohexylethylcarbamoyl)-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[1-[[4-(1-cyclohexylethylcarbamoyl)-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid
PubChem CID10145740
Molecular FormulaC38H42N4O4
Molecular Weight618.78 g/mol
Exact Mass618.32
IUPAC Name3-[[1-[[4-(1-cyclohexylethylcarbamoyl)-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid
SMILESCC(NC(=O)c1c(CN2CCC(C(=O)Nc3cccc(C(=O)O)c3)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C38H42N4O4/c1-25(26-11-4-2-5-12-26)39-37(44)34-31-17-8-9-18-33(31)41-35(27-13-6-3-7-14-27)32(34)24-42-21-19-28(20-22-42)36(43)40-30-16-10-15-29(23-30)38(45)46/h3,6-10,13-18,23,25-26,28H,2,4-5,11-12,19-22,24H2,1H3,(H,39,44)(H,40,43)(H,45,46)
InChIKeyNNLGKSAZPDXCBN-UHFFFAOYSA-N
XLogP7.15
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[4-(1-cyclohexylethylcarbamoyl)-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[1-[[4-(1-cyclohexylethylcarbamoyl)-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid (CID 10145740) is 3-[[1-[[4-(1-cyclohexylethylcarbamoyl)-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[1-[[4-(1-cyclohexylethylcarbamoyl)-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[1-[[4-(1-cyclohexylethylcarbamoyl)-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid is CC(NC(=O)c1c(CN2CCC(C(=O)Nc3cccc(C(=O)O)c3)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1.
What is the InChIKey of 3-[[1-[[4-(1-cyclohexylethylcarbamoyl)-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid?
The InChIKey is NNLGKSAZPDXCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O4/c1-25(26-11-4-2-5-12-26)39-37(44)34-31-17-8-9-18-33(31)41-35(27-13-6-3-7-14-27)32(34)24-42-21-19-28(20-22-42)36(43)40-30-16-10-15-29(23-30)38(45)46/h3,6-10,13-18,23,25-26,28H,2,4-5,11-12,19-22,24H2,1H3,(H,39,44)(H,40,43)(H,45,46).
What are the key properties of 3-[[1-[[4-(1-cyclohexylethylcarbamoyl)-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid?
3-[[1-[[4-(1-cyclohexylethylcarbamoyl)-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid has a molecular weight of 618.78 g/mol, XLogP of 7.15, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[4-(1-cyclohexylethylcarbamoyl)-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 10145740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).