(3S)-4-(2-ethoxypyridine-3-carbonyl)-1-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one

C26H28N4O3 — CID 95811993

About (3S)-4-(2-ethoxypyridine-3-carbonyl)-1-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one

(3S)-4-(2-ethoxypyridine-3-carbonyl)-1-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one (PubChem CID 95811993) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (3S)-4-(2-ethoxypyridine-3-carbonyl)-1-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

• Compound Name: (3S)-4-(2-ethoxypyridine-3-carbonyl)-1-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
• PubChem CID: 95811993
• Molecular Formula: C26H28N4O3
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.22
• IUPAC Name: (3S)-4-(2-ethoxypyridine-3-carbonyl)-1-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
• SMILES: CCOc1ncccc1C(=O)N1CCN(CC)C(=O)[C@@H]1Cc1cccc(-c2ccncc2)c1
• InChI: InChI=1S/C26H28N4O3/c1-3-29-15-16-30(25(31)22-9-6-12-28-24(22)33-4-2)23(26(29)32)18-19-7-5-8-21(17-19)20-10-13-27-14-11-20/h5-14,17,23H,3-4,15-16,18H2,1-2H3/t23-/m0/s1
• InChIKey: QMBCKIAHZOOPQL-QHCPKHFHSA-N
• XLogP: 3.46
• TPSA: 75.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-ethoxypyridine-3-carbonyl)-1-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?

The IUPAC name of (3S)-4-(2-ethoxypyridine-3-carbonyl)-1-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one (CID 95811993) is (3S)-4-(2-ethoxypyridine-3-carbonyl)-1-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one.

What is the SMILES notation for (3S)-4-(2-ethoxypyridine-3-carbonyl)-1-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?

The canonical SMILES for (3S)-4-(2-ethoxypyridine-3-carbonyl)-1-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one is CCOc1ncccc1C(=O)N1CCN(CC)C(=O)[C@@H]1Cc1cccc(-c2ccncc2)c1.

What is the InChIKey of (3S)-4-(2-ethoxypyridine-3-carbonyl)-1-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?

The InChIKey is QMBCKIAHZOOPQL-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-3-29-15-16-30(25(31)22-9-6-12-28-24(22)33-4-2)23(26(29)32)18-19-7-5-8-21(17-19)20-10-13-27-14-11-20/h5-14,17,23H,3-4,15-16,18H2,1-2H3/t23-/m0/s1.

What are the key properties of (3S)-4-(2-ethoxypyridine-3-carbonyl)-1-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?

(3S)-4-(2-ethoxypyridine-3-carbonyl)-1-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one has a molecular weight of 444.54 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-(2-ethoxypyridine-3-carbonyl)-1-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 95811993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).