3-[(S)-(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-3-ylmethyl)pyridin-2-one

C25H29ClN4O2 — CID 92774215

About 3-[(S)-(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-3-ylmethyl)pyridin-2-one

3-[(S)-(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-3-ylmethyl)pyridin-2-one (PubChem CID 92774215) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 3-[(S)-(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-3-ylmethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-3-ylmethyl)pyridin-2-one
• PubChem CID: 92774215
• Molecular Formula: C25H29ClN4O2
• Molecular Weight: 452.99 g/mol
• Exact Mass: 452.20
• IUPAC Name: 3-[(S)-(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-3-ylmethyl)pyridin-2-one
• SMILES: CCN1CCN([C@@H](c2cccc(Cl)c2)c2c(O)cc(C)n(Cc3cccnc3)c2=O)CC1
• InChI: InChI=1S/C25H29ClN4O2/c1-3-28-10-12-29(13-11-28)24(20-7-4-8-21(26)15-20)23-22(31)14-18(2)30(25(23)32)17-19-6-5-9-27-16-19/h4-9,14-16,24,31H,3,10-13,17H2,1-2H3/t24-/m0/s1
• InChIKey: QVXJWDUUXFMLNY-DEOSSOPVSA-N
• XLogP: 3.69
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.99
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-3-ylmethyl)pyridin-2-one?

The IUPAC name of 3-[(S)-(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-3-ylmethyl)pyridin-2-one (CID 92774215) is 3-[(S)-(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-3-ylmethyl)pyridin-2-one.

What is the SMILES notation for 3-[(S)-(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-3-ylmethyl)pyridin-2-one?

The canonical SMILES for 3-[(S)-(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-3-ylmethyl)pyridin-2-one is CCN1CCN([C@@H](c2cccc(Cl)c2)c2c(O)cc(C)n(Cc3cccnc3)c2=O)CC1.

What is the InChIKey of 3-[(S)-(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-3-ylmethyl)pyridin-2-one?

The InChIKey is QVXJWDUUXFMLNY-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H29ClN4O2/c1-3-28-10-12-29(13-11-28)24(20-7-4-8-21(26)15-20)23-22(31)14-18(2)30(25(23)32)17-19-6-5-9-27-16-19/h4-9,14-16,24,31H,3,10-13,17H2,1-2H3/t24-/m0/s1.

What are the key properties of 3-[(S)-(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-3-ylmethyl)pyridin-2-one?

3-[(S)-(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-3-ylmethyl)pyridin-2-one has a molecular weight of 452.99 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-3-ylmethyl)pyridin-2-one is sourced from PubChem (CID 92774215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).