4-[2-[6-(1-cyclohexyl-5-ethoxycarbonylbenzimidazol-2-yl)quinolin-2-yl]-4-(pyrrolidine-1-carbonyl)phenyl]benzoic acid

C43H40N4O5 — CID 131727382

IUPAC4-[2-[6-(1-cyclohexyl-5-ethoxycarbonylbenzimidazol-2-yl)quinolin-2-yl]-4-(pyrrolidine-1-carbonyl)phenyl]benzoic acid
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cc(C(=O)N5CCCC5)ccc4-c4ccc(C(=O)O)cc4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C43H40N4O5/c1-2-52-43(51)32-17-21-39-38(26-32)45-40(47(39)33-8-4-3-5-9-33)30-16-19-36-29(24-30)15-20-37(44-36)35-25-31(41(48)46-22-6-7-23-46)14-18-34(35)27-10-12-28(13-11-27)42(49)50/h10-21,24-26,33H,2-9,22-23H2,1H3,(H,49,50)
InChIKeyWMKLBGCBRQVXLF-UHFFFAOYSA-N
MW692.82 g/mol
LogP9.20
Rot. Bonds8

About 4-[2-[6-(1-cyclohexyl-5-ethoxycarbonylbenzimidazol-2-yl)quinolin-2-yl]-4-(pyrrolidine-1-carbonyl)phenyl]benzoic acid

4-[2-[6-(1-cyclohexyl-5-ethoxycarbonylbenzimidazol-2-yl)quinolin-2-yl]-4-(pyrrolidine-1-carbonyl)phenyl]benzoic acid (PubChem CID 131727382) has the molecular formula C43H40N4O5 and a molecular weight of 692.82 g/mol. Its IUPAC name is 4-[2-[6-(1-cyclohexyl-5-ethoxycarbonylbenzimidazol-2-yl)quinolin-2-yl]-4-(pyrrolidine-1-carbonyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[6-(1-cyclohexyl-5-ethoxycarbonylbenzimidazol-2-yl)quinolin-2-yl]-4-(pyrrolidine-1-carbonyl)phenyl]benzoic acid
PubChem CID131727382
Molecular FormulaC43H40N4O5
Molecular Weight692.82 g/mol
Exact Mass692.30
IUPAC Name4-[2-[6-(1-cyclohexyl-5-ethoxycarbonylbenzimidazol-2-yl)quinolin-2-yl]-4-(pyrrolidine-1-carbonyl)phenyl]benzoic acid
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cc(C(=O)N5CCCC5)ccc4-c4ccc(C(=O)O)cc4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C43H40N4O5/c1-2-52-43(51)32-17-21-39-38(26-32)45-40(47(39)33-8-4-3-5-9-33)30-16-19-36-29(24-30)15-20-37(44-36)35-25-31(41(48)46-22-6-7-23-46)14-18-34(35)27-10-12-28(13-11-27)42(49)50/h10-21,24-26,33H,2-9,22-23H2,1H3,(H,49,50)
InChIKeyWMKLBGCBRQVXLF-UHFFFAOYSA-N
XLogP9.20
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.82
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(1-cyclohexyl-5-ethoxycarbonylbenzimidazol-2-yl)quinolin-2-yl]-4-(pyrrolidine-1-carbonyl)phenyl]benzoic acid?
The IUPAC name of 4-[2-[6-(1-cyclohexyl-5-ethoxycarbonylbenzimidazol-2-yl)quinolin-2-yl]-4-(pyrrolidine-1-carbonyl)phenyl]benzoic acid (CID 131727382) is 4-[2-[6-(1-cyclohexyl-5-ethoxycarbonylbenzimidazol-2-yl)quinolin-2-yl]-4-(pyrrolidine-1-carbonyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[2-[6-(1-cyclohexyl-5-ethoxycarbonylbenzimidazol-2-yl)quinolin-2-yl]-4-(pyrrolidine-1-carbonyl)phenyl]benzoic acid?
The canonical SMILES for 4-[2-[6-(1-cyclohexyl-5-ethoxycarbonylbenzimidazol-2-yl)quinolin-2-yl]-4-(pyrrolidine-1-carbonyl)phenyl]benzoic acid is CCOC(=O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cc(C(=O)N5CCCC5)ccc4-c4ccc(C(=O)O)cc4)ccc3c1)n2C1CCCCC1.
What is the InChIKey of 4-[2-[6-(1-cyclohexyl-5-ethoxycarbonylbenzimidazol-2-yl)quinolin-2-yl]-4-(pyrrolidine-1-carbonyl)phenyl]benzoic acid?
The InChIKey is WMKLBGCBRQVXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N4O5/c1-2-52-43(51)32-17-21-39-38(26-32)45-40(47(39)33-8-4-3-5-9-33)30-16-19-36-29(24-30)15-20-37(44-36)35-25-31(41(48)46-22-6-7-23-46)14-18-34(35)27-10-12-28(13-11-27)42(49)50/h10-21,24-26,33H,2-9,22-23H2,1H3,(H,49,50).
What are the key properties of 4-[2-[6-(1-cyclohexyl-5-ethoxycarbonylbenzimidazol-2-yl)quinolin-2-yl]-4-(pyrrolidine-1-carbonyl)phenyl]benzoic acid?
4-[2-[6-(1-cyclohexyl-5-ethoxycarbonylbenzimidazol-2-yl)quinolin-2-yl]-4-(pyrrolidine-1-carbonyl)phenyl]benzoic acid has a molecular weight of 692.82 g/mol, XLogP of 9.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(1-cyclohexyl-5-ethoxycarbonylbenzimidazol-2-yl)quinolin-2-yl]-4-(pyrrolidine-1-carbonyl)phenyl]benzoic acid is sourced from PubChem (CID 131727382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).