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

C29H41N3O3 — CID 176700003

IUPAC4-[[5-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N(C)Cc1cc(C#CC2CCN(CC3CCCCC3)CC2)ccc1C=O
InChIInChI=1S/C29H41N3O3/c1-30-29(35)13-12-28(22-34)31(2)20-27-18-24(10-11-26(27)21-33)9-8-23-14-16-32(17-15-23)19-25-6-4-3-5-7-25/h10-11,18,21-23,25,28H,3-7,12-17,19-20H2,1-2H3,(H,30,35)
InChIKeyJLXDNXSQIPXHSP-UHFFFAOYSA-N
MW479.67 g/mol
LogP3.67
Rot. Bonds10

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

4-[[5-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (PubChem CID 176700003) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is 4-[[5-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name4-[[5-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
PubChem CID176700003
Molecular FormulaC29H41N3O3
Molecular Weight479.67 g/mol
Exact Mass479.31
IUPAC Name4-[[5-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N(C)Cc1cc(C#CC2CCN(CC3CCCCC3)CC2)ccc1C=O
InChIInChI=1S/C29H41N3O3/c1-30-29(35)13-12-28(22-34)31(2)20-27-18-24(10-11-26(27)21-33)9-8-23-14-16-32(17-15-23)19-25-6-4-3-5-7-25/h10-11,18,21-23,25,28H,3-7,12-17,19-20H2,1-2H3,(H,30,35)
InChIKeyJLXDNXSQIPXHSP-UHFFFAOYSA-N
XLogP3.67
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[5-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The IUPAC name of 4-[[5-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (CID 176700003) is 4-[[5-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 4-[[5-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The canonical SMILES for 4-[[5-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)N(C)Cc1cc(C#CC2CCN(CC3CCCCC3)CC2)ccc1C=O.
What is the InChIKey of 4-[[5-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The InChIKey is JLXDNXSQIPXHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O3/c1-30-29(35)13-12-28(22-34)31(2)20-27-18-24(10-11-26(27)21-33)9-8-23-14-16-32(17-15-23)19-25-6-4-3-5-7-25/h10-11,18,21-23,25,28H,3-7,12-17,19-20H2,1-2H3,(H,30,35).
What are the key properties of 4-[[5-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
4-[[5-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide has a molecular weight of 479.67 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 176700003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).