(3S)-1-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

C22H28N6O2 — CID 95552529

About (3S)-1-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

(3S)-1-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide (PubChem CID 95552529) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is (3S)-1-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• PubChem CID: 95552529
• Molecular Formula: C22H28N6O2
• Molecular Weight: 408.51 g/mol
• Exact Mass: 408.23
• IUPAC Name: (3S)-1-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• SMILES: O=C(NCc1cccnc1)[C@H]1CCCN(C2CCN(C(=O)c3cccnn3)CC2)C1
• InChI: InChI=1S/C22H28N6O2/c29-21(24-15-17-4-1-9-23-14-17)18-5-3-11-28(16-18)19-7-12-27(13-8-19)22(30)20-6-2-10-25-26-20/h1-2,4,6,9-10,14,18-19H,3,5,7-8,11-13,15-16H2,(H,24,29)/t18-/m0/s1
• InChIKey: ISQRIFOEQVZOGX-SFHVURJKSA-N
• XLogP: 1.50
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.51
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide (CID 95552529) is (3S)-1-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide is O=C(NCc1cccnc1)[C@H]1CCCN(C2CCN(C(=O)c3cccnn3)CC2)C1.

What is the InChIKey of (3S)-1-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide?

The InChIKey is ISQRIFOEQVZOGX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N6O2/c29-21(24-15-17-4-1-9-23-14-17)18-5-3-11-28(16-18)19-7-12-27(13-8-19)22(30)20-6-2-10-25-26-20/h1-2,4,6,9-10,14,18-19H,3,5,7-8,11-13,15-16H2,(H,24,29)/t18-/m0/s1.

What are the key properties of (3S)-1-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide?

(3S)-1-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide has a molecular weight of 408.51 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 95552529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).