[4-(4-chlorophenyl)-3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenyl]-pyrrolidin-1-ylmethanone

C39H35ClN4O — CID 5276190

IUPAC[4-(4-chlorophenyl)-3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(-c2ccc(Cl)cc2)c(-c2ccc3cc(-c4nc5ccccc5n4C4CCCCC4)ccc3n2)c1)N1CCCC1
InChIInChI=1S/C39H35ClN4O/c40-30-17-12-26(13-18-30)32-19-14-29(39(45)43-22-6-7-23-43)25-33(32)35-21-15-27-24-28(16-20-34(27)41-35)38-42-36-10-4-5-11-37(36)44(38)31-8-2-1-3-9-31/h4-5,10-21,24-25,31H,1-3,6-9,22-23H2
InChIKeyNLECAYDJJAZHCV-UHFFFAOYSA-N
MW611.19 g/mol
LogP9.98
Rot. Bonds5

About [4-(4-chlorophenyl)-3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenyl]-pyrrolidin-1-ylmethanone

[4-(4-chlorophenyl)-3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 5276190) has the molecular formula C39H35ClN4O and a molecular weight of 611.19 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID5276190
Molecular FormulaC39H35ClN4O
Molecular Weight611.19 g/mol
Exact Mass610.25
IUPAC Name[4-(4-chlorophenyl)-3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(-c2ccc(Cl)cc2)c(-c2ccc3cc(-c4nc5ccccc5n4C4CCCCC4)ccc3n2)c1)N1CCCC1
InChIInChI=1S/C39H35ClN4O/c40-30-17-12-26(13-18-30)32-19-14-29(39(45)43-22-6-7-23-43)25-33(32)35-21-15-27-24-28(16-20-34(27)41-35)38-42-36-10-4-5-11-37(36)44(38)31-8-2-1-3-9-31/h4-5,10-21,24-25,31H,1-3,6-9,22-23H2
InChIKeyNLECAYDJJAZHCV-UHFFFAOYSA-N
XLogP9.98
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.19
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 13725855
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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(4-chlorophenyl)-3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenyl]-pyrrolidin-1-ylmethanone (CID 5276190) is [4-(4-chlorophenyl)-3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(4-chlorophenyl)-3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(4-chlorophenyl)-3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(-c2ccc(Cl)cc2)c(-c2ccc3cc(-c4nc5ccccc5n4C4CCCCC4)ccc3n2)c1)N1CCCC1.
What is the InChIKey of [4-(4-chlorophenyl)-3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is NLECAYDJJAZHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35ClN4O/c40-30-17-12-26(13-18-30)32-19-14-29(39(45)43-22-6-7-23-43)25-33(32)35-21-15-27-24-28(16-20-34(27)41-35)38-42-36-10-4-5-11-37(36)44(38)31-8-2-1-3-9-31/h4-5,10-21,24-25,31H,1-3,6-9,22-23H2.
What are the key properties of [4-(4-chlorophenyl)-3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenyl]-pyrrolidin-1-ylmethanone?
[4-(4-chlorophenyl)-3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 611.19 g/mol, XLogP of 9.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 5276190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).