(3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one

C26H28N4O3 — CID 125022011

About (3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one

(3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one (PubChem CID 125022011) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

• Compound Name: (3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
• PubChem CID: 125022011
• Molecular Formula: C26H28N4O3
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.22
• IUPAC Name: (3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
• SMILES: CCCN1CCN(C(=O)c2ccc(OC)nc2)[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O
• InChI: InChI=1S/C26H28N4O3/c1-3-12-29-13-14-30(25(31)22-9-10-24(33-2)28-18-22)23(26(29)32)16-19-6-4-7-20(15-19)21-8-5-11-27-17-21/h4-11,15,17-18,23H,3,12-14,16H2,1-2H3/t23-/m0/s1
• InChIKey: YNRDJDPSFGJPTH-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-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?

The IUPAC name of (3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one (CID 125022011) is (3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one.

What is the SMILES notation for (3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?

The canonical SMILES for (3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one is CCCN1CCN(C(=O)c2ccc(OC)nc2)[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O.

What is the InChIKey of (3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?

The InChIKey is YNRDJDPSFGJPTH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-3-12-29-13-14-30(25(31)22-9-10-24(33-2)28-18-22)23(26(29)32)16-19-6-4-7-20(15-19)21-8-5-11-27-17-21/h4-11,15,17-18,23H,3,12-14,16H2,1-2H3/t23-/m0/s1.

What are the key properties of (3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?

(3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-3-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-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 125022011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).