6-(5-carboxy-1-cyclohexylbenzimidazol-2-yl)-3-quinolin-6-ylquinoline-2-carboxylic acid

C33H26N4O4 — CID 140534262

IUPAC6-(5-carboxy-1-cyclohexylbenzimidazol-2-yl)-3-quinolin-6-ylquinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(C(=O)O)c(-c4ccc5ncccc5c4)cc3c1)n2C1CCCCC1
InChIInChI=1S/C33H26N4O4/c38-32(39)22-10-13-29-28(18-22)36-31(37(29)24-6-2-1-3-7-24)21-9-12-27-23(16-21)17-25(30(35-27)33(40)41)19-8-11-26-20(15-19)5-4-14-34-26/h4-5,8-18,24H,1-3,6-7H2,(H,38,39)(H,40,41)
InChIKeyRSCLMGZQXBBAON-UHFFFAOYSA-N
MW542.60 g/mol
LogP7.37
Rot. Bonds5

About 6-(5-carboxy-1-cyclohexylbenzimidazol-2-yl)-3-quinolin-6-ylquinoline-2-carboxylic acid

6-(5-carboxy-1-cyclohexylbenzimidazol-2-yl)-3-quinolin-6-ylquinoline-2-carboxylic acid (PubChem CID 140534262) has the molecular formula C33H26N4O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is 6-(5-carboxy-1-cyclohexylbenzimidazol-2-yl)-3-quinolin-6-ylquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-(5-carboxy-1-cyclohexylbenzimidazol-2-yl)-3-quinolin-6-ylquinoline-2-carboxylic acid
PubChem CID140534262
Molecular FormulaC33H26N4O4
Molecular Weight542.60 g/mol
Exact Mass542.20
IUPAC Name6-(5-carboxy-1-cyclohexylbenzimidazol-2-yl)-3-quinolin-6-ylquinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(C(=O)O)c(-c4ccc5ncccc5c4)cc3c1)n2C1CCCCC1
InChIInChI=1S/C33H26N4O4/c38-32(39)22-10-13-29-28(18-22)36-31(37(29)24-6-2-1-3-7-24)21-9-12-27-23(16-21)17-25(30(35-27)33(40)41)19-8-11-26-20(15-19)5-4-14-34-26/h4-5,8-18,24H,1-3,6-7H2,(H,38,39)(H,40,41)
InChIKeyRSCLMGZQXBBAON-UHFFFAOYSA-N
XLogP7.37
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(5-carboxy-1-cyclohexylbenzimidazol-2-yl)-3-quinolin-6-ylquinoline-2-carboxylic acid?
The IUPAC name of 6-(5-carboxy-1-cyclohexylbenzimidazol-2-yl)-3-quinolin-6-ylquinoline-2-carboxylic acid (CID 140534262) is 6-(5-carboxy-1-cyclohexylbenzimidazol-2-yl)-3-quinolin-6-ylquinoline-2-carboxylic acid.
What is the SMILES notation for 6-(5-carboxy-1-cyclohexylbenzimidazol-2-yl)-3-quinolin-6-ylquinoline-2-carboxylic acid?
The canonical SMILES for 6-(5-carboxy-1-cyclohexylbenzimidazol-2-yl)-3-quinolin-6-ylquinoline-2-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(C(=O)O)c(-c4ccc5ncccc5c4)cc3c1)n2C1CCCCC1.
What is the InChIKey of 6-(5-carboxy-1-cyclohexylbenzimidazol-2-yl)-3-quinolin-6-ylquinoline-2-carboxylic acid?
The InChIKey is RSCLMGZQXBBAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O4/c38-32(39)22-10-13-29-28(18-22)36-31(37(29)24-6-2-1-3-7-24)21-9-12-27-23(16-21)17-25(30(35-27)33(40)41)19-8-11-26-20(15-19)5-4-14-34-26/h4-5,8-18,24H,1-3,6-7H2,(H,38,39)(H,40,41).
What are the key properties of 6-(5-carboxy-1-cyclohexylbenzimidazol-2-yl)-3-quinolin-6-ylquinoline-2-carboxylic acid?
6-(5-carboxy-1-cyclohexylbenzimidazol-2-yl)-3-quinolin-6-ylquinoline-2-carboxylic acid has a molecular weight of 542.60 g/mol, XLogP of 7.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-carboxy-1-cyclohexylbenzimidazol-2-yl)-3-quinolin-6-ylquinoline-2-carboxylic acid is sourced from PubChem (CID 140534262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).