methyl 3-[[5-chloro-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate

C31H30ClN3O4 — CID 172632897

IUPACmethyl 3-[[5-chloro-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2c(=O)n(-c3ccc(C4CCN(C(=O)C5CC5)CC4)cc3)c3cc(Cl)ccc32)c1
InChIInChI=1S/C31H30ClN3O4/c1-39-30(37)24-4-2-3-20(17-24)19-34-27-12-9-25(32)18-28(27)35(31(34)38)26-10-7-21(8-11-26)22-13-15-33(16-14-22)29(36)23-5-6-23/h2-4,7-12,17-18,22-23H,5-6,13-16,19H2,1H3
InChIKeyQSUROIJRDLPJSC-UHFFFAOYSA-N
MW544.05 g/mol
LogP5.40
Rot. Bonds6

About methyl 3-[[5-chloro-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate

methyl 3-[[5-chloro-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate (PubChem CID 172632897) has the molecular formula C31H30ClN3O4 and a molecular weight of 544.05 g/mol. Its IUPAC name is methyl 3-[[5-chloro-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-chloro-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
PubChem CID172632897
Molecular FormulaC31H30ClN3O4
Molecular Weight544.05 g/mol
Exact Mass543.19
IUPAC Namemethyl 3-[[5-chloro-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2c(=O)n(-c3ccc(C4CCN(C(=O)C5CC5)CC4)cc3)c3cc(Cl)ccc32)c1
InChIInChI=1S/C31H30ClN3O4/c1-39-30(37)24-4-2-3-20(17-24)19-34-27-12-9-25(32)18-28(27)35(31(34)38)26-10-7-21(8-11-26)22-13-15-33(16-14-22)29(36)23-5-6-23/h2-4,7-12,17-18,22-23H,5-6,13-16,19H2,1H3
InChIKeyQSUROIJRDLPJSC-UHFFFAOYSA-N
XLogP5.40
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.05
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[5-chloro-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 172633091
methyl 3-[[5-chloro-2-oxo-3-(4-propylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 172632792
methyl 3-[[5-chloro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 172632917
methyl 3-[[5-chloro-2-oxo-3-(1-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]methyl]benzoate
CID 172632998
3-[[5-chloro-2-oxo-3-(4-propan-2-yloxyphenyl)benzimidazol-1-yl]methyl]benzoic acid
CID 172633038
methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate
CID 59382052
methyl 3-[1-[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoate
CID 172633176
3-[[5-chloro-3-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid
CID 172633007
3-[[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid
CID 172632766
methyl 3-[2-[5-chloro-3-[4-(3-hydroxyazetidin-1-yl)phenyl]-2-oxobenzimidazol-1-yl]propan-2-yl]benzoate
CID 172632942
methyl 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoate
CID 176580481
methyl 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoate
CID 113078439

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-chloro-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[5-chloro-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate (CID 172632897) is methyl 3-[[5-chloro-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[5-chloro-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[5-chloro-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2c(=O)n(-c3ccc(C4CCN(C(=O)C5CC5)CC4)cc3)c3cc(Cl)ccc32)c1.
What is the InChIKey of methyl 3-[[5-chloro-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate?
The InChIKey is QSUROIJRDLPJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O4/c1-39-30(37)24-4-2-3-20(17-24)19-34-27-12-9-25(32)18-28(27)35(31(34)38)26-10-7-21(8-11-26)22-13-15-33(16-14-22)29(36)23-5-6-23/h2-4,7-12,17-18,22-23H,5-6,13-16,19H2,1H3.
What are the key properties of methyl 3-[[5-chloro-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate?
methyl 3-[[5-chloro-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate has a molecular weight of 544.05 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-chloro-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 172632897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).