2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(1,2-dihydropyridin-5-ylmethyl)-1,2-dihydropyridine-6-carboxamide

C22H35N7O — CID 118422417

About 2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(1,2-dihydropyridin-5-ylmethyl)-1,2-dihydropyridine-6-carboxamide

2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(1,2-dihydropyridin-5-ylmethyl)-1,2-dihydropyridine-6-carboxamide (PubChem CID 118422417) has the molecular formula C22H35N7O and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(1,2-dihydropyridin-5-ylmethyl)-1,2-dihydropyridine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(1,2-dihydropyridin-5-ylmethyl)-1,2-dihydropyridine-6-carboxamide
• PubChem CID: 118422417
• Molecular Formula: C22H35N7O
• Molecular Weight: 413.57 g/mol
• Exact Mass: 413.29
• IUPAC Name: 2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(1,2-dihydropyridin-5-ylmethyl)-1,2-dihydropyridine-6-carboxamide
• SMILES: NN1CCC(N2CCCN(C3C=CC=C(C(=O)NCC4=CNCC=C4)N3)CC2)CC1
• InChI: InChI=1S/C22H35N7O/c23-29-12-7-19(8-13-29)27-10-3-11-28(15-14-27)21-6-1-5-20(26-21)22(30)25-17-18-4-2-9-24-16-18/h1-2,4-6,16,19,21,24,26H,3,7-15,17,23H2,(H,25,30)
• InChIKey: MXHIGIWHGBJMGQ-UHFFFAOYSA-N
• XLogP: -0.14
• TPSA: 88.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.57
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(1,2-dihydropyridin-5-ylmethyl)-1,2-dihydropyridine-6-carboxamide?

The IUPAC name of 2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(1,2-dihydropyridin-5-ylmethyl)-1,2-dihydropyridine-6-carboxamide (CID 118422417) is 2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(1,2-dihydropyridin-5-ylmethyl)-1,2-dihydropyridine-6-carboxamide.

What is the SMILES notation for 2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(1,2-dihydropyridin-5-ylmethyl)-1,2-dihydropyridine-6-carboxamide?

The canonical SMILES for 2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(1,2-dihydropyridin-5-ylmethyl)-1,2-dihydropyridine-6-carboxamide is NN1CCC(N2CCCN(C3C=CC=C(C(=O)NCC4=CNCC=C4)N3)CC2)CC1.

What is the InChIKey of 2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(1,2-dihydropyridin-5-ylmethyl)-1,2-dihydropyridine-6-carboxamide?

The InChIKey is MXHIGIWHGBJMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O/c23-29-12-7-19(8-13-29)27-10-3-11-28(15-14-27)21-6-1-5-20(26-21)22(30)25-17-18-4-2-9-24-16-18/h1-2,4-6,16,19,21,24,26H,3,7-15,17,23H2,(H,25,30).

What are the key properties of 2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(1,2-dihydropyridin-5-ylmethyl)-1,2-dihydropyridine-6-carboxamide?

2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(1,2-dihydropyridin-5-ylmethyl)-1,2-dihydropyridine-6-carboxamide has a molecular weight of 413.57 g/mol, XLogP of -0.14, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(1,2-dihydropyridin-5-ylmethyl)-1,2-dihydropyridine-6-carboxamide is sourced from PubChem (CID 118422417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).