N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]decanamide

C31H43N3O2 — CID 42751242

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]decanamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]decanamide (PubChem CID 42751242) has the molecular formula C31H43N3O2 and a molecular weight of 489.70 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]decanamide.

Molecular Properties

• Compound Name: N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]decanamide
• PubChem CID: 42751242
• Molecular Formula: C31H43N3O2
• Molecular Weight: 489.70 g/mol
• Exact Mass: 489.34
• IUPAC Name: N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]decanamide
• SMILES: CCCCCCCCCC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)N2CCCCC2)c1
• InChI: InChI=1S/C31H43N3O2/c1-2-3-4-5-6-7-9-16-30(35)32-27-17-18-29(28(23-27)31(36)33-20-12-8-13-21-33)34-22-19-25-14-10-11-15-26(25)24-34/h10-11,14-15,17-18,23H,2-9,12-13,16,19-22,24H2,1H3,(H,32,35)
• InChIKey: IRNKDQZMLUVMCD-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.70
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]decanamide?

The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]decanamide (CID 42751242) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]decanamide.

What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]decanamide?

The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]decanamide is CCCCCCCCCC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)N2CCCCC2)c1.

What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]decanamide?

The InChIKey is IRNKDQZMLUVMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O2/c1-2-3-4-5-6-7-9-16-30(35)32-27-17-18-29(28(23-27)31(36)33-20-12-8-13-21-33)34-22-19-25-14-10-11-15-26(25)24-34/h10-11,14-15,17-18,23H,2-9,12-13,16,19-22,24H2,1H3,(H,32,35).

What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]decanamide?

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]decanamide has a molecular weight of 489.70 g/mol, XLogP of 6.95, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]decanamide is sourced from PubChem (CID 42751242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).