N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

C26H30Cl2N4O2 — CID 67062226

About N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (PubChem CID 67062226) has the molecular formula C26H30Cl2N4O2 and a molecular weight of 501.46 g/mol. Its IUPAC name is N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
• PubChem CID: 67062226
• Molecular Formula: C26H30Cl2N4O2
• Molecular Weight: 501.46 g/mol
• Exact Mass: 500.17
• IUPAC Name: N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
• SMILES: Cn1ccc(C2CCNCC2C(=O)N(Cc2cc(CCCC#N)cc(Cl)c2Cl)C2CC2)cc1=O
• InChI: InChI=1S/C26H30Cl2N4O2/c1-31-11-8-18(14-24(31)33)21-7-10-30-15-22(21)26(34)32(20-5-6-20)16-19-12-17(4-2-3-9-29)13-23(27)25(19)28/h8,11-14,20-22,30H,2-7,10,15-16H2,1H3
• InChIKey: SZTQWKJSSWHXLL-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 78.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

The IUPAC name of N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (CID 67062226) is N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

What is the SMILES notation for N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

The canonical SMILES for N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is Cn1ccc(C2CCNCC2C(=O)N(Cc2cc(CCCC#N)cc(Cl)c2Cl)C2CC2)cc1=O.

What is the InChIKey of N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

The InChIKey is SZTQWKJSSWHXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N4O2/c1-31-11-8-18(14-24(31)33)21-7-10-30-15-22(21)26(34)32(20-5-6-20)16-19-12-17(4-2-3-9-29)13-23(27)25(19)28/h8,11-14,20-22,30H,2-7,10,15-16H2,1H3.

What are the key properties of N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide has a molecular weight of 501.46 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 67062226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).