5-chloro-N-[4-[[3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide

C30H31ClN4O4 — CID 146172513

IUPAC5-chloro-N-[4-[[3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide
SMILESCOc1ccccc1C(=O)Cn1c(=O)n(CC2CCC(NC(=O)c3cc(Cl)cnc3C)CC2)c2ccccc21
InChIInChI=1S/C30H31ClN4O4/c1-19-24(15-21(31)16-32-19)29(37)33-22-13-11-20(12-14-22)17-34-25-8-4-5-9-26(25)35(30(34)38)18-27(36)23-7-3-6-10-28(23)39-2/h3-10,15-16,20,22H,11-14,17-18H2,1-2H3,(H,33,37)
InChIKeyDUZARTKFQARPRV-UHFFFAOYSA-N
MW547.06 g/mol
LogP5.04
Rot. Bonds8

About 5-chloro-N-[4-[[3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide

5-chloro-N-[4-[[3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide (PubChem CID 146172513) has the molecular formula C30H31ClN4O4 and a molecular weight of 547.06 g/mol. Its IUPAC name is 5-chloro-N-[4-[[3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-[[3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide
PubChem CID146172513
Molecular FormulaC30H31ClN4O4
Molecular Weight547.06 g/mol
Exact Mass546.20
IUPAC Name5-chloro-N-[4-[[3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide
SMILESCOc1ccccc1C(=O)Cn1c(=O)n(CC2CCC(NC(=O)c3cc(Cl)cnc3C)CC2)c2ccccc21
InChIInChI=1S/C30H31ClN4O4/c1-19-24(15-21(31)16-32-19)29(37)33-22-13-11-20(12-14-22)17-34-25-8-4-5-9-26(25)35(30(34)38)18-27(36)23-7-3-6-10-28(23)39-2/h3-10,15-16,20,22H,11-14,17-18H2,1-2H3,(H,33,37)
InChIKeyDUZARTKFQARPRV-UHFFFAOYSA-N
XLogP5.04
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.06
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-N-[4-[[3-(6-methoxy-2-methyl-3-pyridinyl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide
CID 146172874
5-chloro-N-[4-[[3-(2,4-difluorophenyl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide
CID 146172355
5-chloro-2-methyl-N-[4-[[3-(1-methylpyrazol-4-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
CID 146172620
5-chloro-2-methyl-N-[4-[[2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]benzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
CID 146172444
5-chloro-N-[4-[[3-[6-(difluoromethyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide
CID 146181074
5-chloro-N-[4-[[3-(4-imidazol-1-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide
CID 146172751
5-chloro-N-[4-[[3-(1H-indol-6-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide
CID 146172883
5-chloro-N-[4-[[3-(4-cyano-3-fluorophenyl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide
CID 175073711
5-chloro-N-[4-[[3-(5H-cyclopenta[b]pyridin-3-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide
CID 161167389
5-chloro-2-methyl-N-[4-[[3-[4-(1,3-oxazol-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
CID 146172492
5-chloro-2-methyl-N-[4-[[3-(2-methyl-1,3-benzothiazol-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
CID 146172622
5-chloro-N-[4-[[3-[(1E,6Z)-7-[(2R)-2-hydroxypropoxy]cyclonona-1,6,8-trien-1-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide
CID 163955083

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[[3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-[4-[[3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide (CID 146172513) is 5-chloro-N-[4-[[3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-[[3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-[4-[[3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide is COc1ccccc1C(=O)Cn1c(=O)n(CC2CCC(NC(=O)c3cc(Cl)cnc3C)CC2)c2ccccc21.
What is the InChIKey of 5-chloro-N-[4-[[3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide?
The InChIKey is DUZARTKFQARPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O4/c1-19-24(15-21(31)16-32-19)29(37)33-22-13-11-20(12-14-22)17-34-25-8-4-5-9-26(25)35(30(34)38)18-27(36)23-7-3-6-10-28(23)39-2/h3-10,15-16,20,22H,11-14,17-18H2,1-2H3,(H,33,37).
What are the key properties of 5-chloro-N-[4-[[3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide?
5-chloro-N-[4-[[3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide has a molecular weight of 547.06 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[[3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 146172513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).