4-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide

C28H38N4O3 — CID 156861045

IUPAC4-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)n1c(=O)n(C)c2c(C#CC3CCN(CC4CCCCC4)CC3)cccc21
InChIInChI=1S/C28H38N4O3/c1-29-26(34)14-13-24(20-33)32-25-10-6-9-23(27(25)30(2)28(32)35)12-11-21-15-17-31(18-16-21)19-22-7-4-3-5-8-22/h6,9-10,20-22,24H,3-5,7-8,13-19H2,1-2H3,(H,29,34)
InChIKeyYSDMDILLJQBQFR-UHFFFAOYSA-N
MW478.64 g/mol
LogP3.25
Rot. Bonds7

About 4-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide

4-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide (PubChem CID 156861045) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is 4-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name4-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide
PubChem CID156861045
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name4-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)n1c(=O)n(C)c2c(C#CC3CCN(CC4CCCCC4)CC3)cccc21
InChIInChI=1S/C28H38N4O3/c1-29-26(34)14-13-24(20-33)32-25-10-6-9-23(27(25)30(2)28(32)35)12-11-21-15-17-31(18-16-21)19-22-7-4-3-5-8-22/h6,9-10,20-22,24H,3-5,7-8,13-19H2,1-2H3,(H,29,34)
InChIKeyYSDMDILLJQBQFR-UHFFFAOYSA-N
XLogP3.25
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 4-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide (CID 156861045) is 4-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 4-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 4-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)n1c(=O)n(C)c2c(C#CC3CCN(CC4CCCCC4)CC3)cccc21.
What is the InChIKey of 4-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide?
The InChIKey is YSDMDILLJQBQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-29-26(34)14-13-24(20-33)32-25-10-6-9-23(27(25)30(2)28(32)35)12-11-21-15-17-31(18-16-21)19-22-7-4-3-5-8-22/h6,9-10,20-22,24H,3-5,7-8,13-19H2,1-2H3,(H,29,34).
What are the key properties of 4-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide?
4-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide has a molecular weight of 478.64 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 156861045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).