N-[3-(1,2-dihydroimidazol-3-yl)propyl]-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide

C25H43N7O — CID 118422373

About N-[3-(1,2-dihydroimidazol-3-yl)propyl]-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide

N-[3-(1,2-dihydroimidazol-3-yl)propyl]-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (PubChem CID 118422373) has the molecular formula C25H43N7O and a molecular weight of 457.67 g/mol. Its IUPAC name is N-[3-(1,2-dihydroimidazol-3-yl)propyl]-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1,2-dihydroimidazol-3-yl)propyl]-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
• PubChem CID: 118422373
• Molecular Formula: C25H43N7O
• Molecular Weight: 457.67 g/mol
• Exact Mass: 457.35
• IUPAC Name: N-[3-(1,2-dihydroimidazol-3-yl)propyl]-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
• SMILES: CC(C)N1CCC(N2CCCN(C3C=CC=C(C(=O)NCCCN4C=CNC4)N3)CC2)CC1
• InChI: InChI=1S/C25H43N7O/c1-21(2)30-15-8-22(9-16-30)31-13-5-14-32(19-18-31)24-7-3-6-23(28-24)25(33)27-10-4-12-29-17-11-26-20-29/h3,6-7,11,17,21-22,24,26,28H,4-5,8-10,12-16,18-20H2,1-2H3,(H,27,33)
• InChIKey: XCMVDZRCFYUMSN-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 66.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.67
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2-dihydroimidazol-3-yl)propyl]-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?

The IUPAC name of N-[3-(1,2-dihydroimidazol-3-yl)propyl]-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (CID 118422373) is N-[3-(1,2-dihydroimidazol-3-yl)propyl]-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide.

What is the SMILES notation for N-[3-(1,2-dihydroimidazol-3-yl)propyl]-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?

The canonical SMILES for N-[3-(1,2-dihydroimidazol-3-yl)propyl]-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide is CC(C)N1CCC(N2CCCN(C3C=CC=C(C(=O)NCCCN4C=CNC4)N3)CC2)CC1.

What is the InChIKey of N-[3-(1,2-dihydroimidazol-3-yl)propyl]-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?

The InChIKey is XCMVDZRCFYUMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N7O/c1-21(2)30-15-8-22(9-16-30)31-13-5-14-32(19-18-31)24-7-3-6-23(28-24)25(33)27-10-4-12-29-17-11-26-20-29/h3,6-7,11,17,21-22,24,26,28H,4-5,8-10,12-16,18-20H2,1-2H3,(H,27,33).

What are the key properties of N-[3-(1,2-dihydroimidazol-3-yl)propyl]-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?

N-[3-(1,2-dihydroimidazol-3-yl)propyl]-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide has a molecular weight of 457.67 g/mol, XLogP of 1.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,2-dihydroimidazol-3-yl)propyl]-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide is sourced from PubChem (CID 118422373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).