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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Related Compounds

(4-aminopiperidin-1-yl)-[4-[[4-[3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-oxidosulfanium
CID 174270689
tert-butyl N-methylcarbamate;3-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 156860774
N-methylmethanamine;2-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]pentanedial
CID 170572527
4-[[5-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 176700003
CID 166118429
CID 166118429
4-[4-[4-(azetidin-3-yl)piperazin-1-yl]-7-fluoro-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide
CID 178005458
5-(methylamino)-2-[3-methyl-4-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]hex-5-enal
CID 170639410
2-[7-[3-[1-(cyclohexylmethyl)piperidin-4-yl]oxyprop-1-ynyl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide
CID 170026590
tert-butyl 3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propanoate
CID 163392902
N-[4-amino-2-fluoro-5-[2-[methyl-[1-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]piperidin-4-yl]amino]ethyliminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 164567132
1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-[2-(methylamino)ethyl]benzimidazol-2-one
CID 21186512
3-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 164568094

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).