(3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide

C28H34N4O4 — CID 95069267

About (3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide

(3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 95069267) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is (3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
• PubChem CID: 95069267
• Molecular Formula: C28H34N4O4
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.26
• IUPAC Name: (3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
• SMILES: CCOc1ccc(CNC(=O)[C@H]2CCCN(c3ccc(=O)n(-c4ccc(CC)cc4)n3)C2)cc1OC
• InChI: InChI=1S/C28H34N4O4/c1-4-20-8-11-23(12-9-20)32-27(33)15-14-26(30-32)31-16-6-7-22(19-31)28(34)29-18-21-10-13-24(36-5-2)25(17-21)35-3/h8-15,17,22H,4-7,16,18-19H2,1-3H3,(H,29,34)/t22-/m0/s1
• InChIKey: GHWMJMPVHYASNE-QFIPXVFZSA-N
• XLogP: 3.73
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide (CID 95069267) is (3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide is CCOc1ccc(CNC(=O)[C@H]2CCCN(c3ccc(=O)n(-c4ccc(CC)cc4)n3)C2)cc1OC.

What is the InChIKey of (3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?

The InChIKey is GHWMJMPVHYASNE-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-4-20-8-11-23(12-9-20)32-27(33)15-14-26(30-32)31-16-6-7-22(19-31)28(34)29-18-21-10-13-24(36-5-2)25(17-21)35-3/h8-15,17,22H,4-7,16,18-19H2,1-3H3,(H,29,34)/t22-/m0/s1.

What are the key properties of (3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?

(3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95069267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).