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

C33H39ClN4O4 — CID 163955083

About 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

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 (PubChem CID 163955083) has the molecular formula C33H39ClN4O4 and a molecular weight of 591.15 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163955083
• Molecular Formula: C33H39ClN4O4
• Molecular Weight: 591.15 g/mol
• Exact Mass: 590.27
• IUPAC Name: 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
• SMILES: Cc1ncc(Cl)cc1C(=O)NC1CCC(Cn2c(=O)n(/C3=C\CCC/C=C(\OC[C@@H](C)O)C=C3)c3ccccc32)CC1
• InChI: InChI=1S/C33H39ClN4O4/c1-22(39)21-42-28-9-5-3-4-8-27(16-17-28)38-31-11-7-6-10-30(31)37(33(38)41)20-24-12-14-26(15-13-24)36-32(40)29-18-25(34)19-35-23(29)2/h6-11,16-19,22,24,26,39H,3-5,12-15,20-21H2,1-2H3,(H,36,40)/b17-16?,27-8-,28-9-/t22-,24?,26?/m1/s1
• InChIKey: SCQVCBUEZGKXES-BWNBQRRHSA-N
• XLogP: 6.01
• TPSA: 98.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.15
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ncc(Cl)cc1C(=O)NC1CCC(Cn2c(=O)n(/C3=C\CCC/C=C(\OC[C@@H](C)O)C=C3)c3ccccc32)CC1.

What is the InChIKey of 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?

The InChIKey is SCQVCBUEZGKXES-BWNBQRRHSA-N. The full InChI is InChI=1S/C33H39ClN4O4/c1-22(39)21-42-28-9-5-3-4-8-27(16-17-28)38-31-11-7-6-10-30(31)37(33(38)41)20-24-12-14-26(15-13-24)36-32(40)29-18-25(34)19-35-23(29)2/h6-11,16-19,22,24,26,39H,3-5,12-15,20-21H2,1-2H3,(H,36,40)/b17-16?,27-8-,28-9-/t22-,24?,26?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 591.15 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 163955083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).