3-[1-[[3-(1-acetyl-4-hydroxypiperidin-4-yl)-1,7-dimethyl-8-(3-methylbut-1-ynyl)-2-oxo-1,6-naphthyridin-5-yl]amino]ethyl]-2-methylbenzonitrile

C32H37N5O3 — CID 175990310

About 3-[1-[[3-(1-acetyl-4-hydroxypiperidin-4-yl)-1,7-dimethyl-8-(3-methylbut-1-ynyl)-2-oxo-1,6-naphthyridin-5-yl]amino]ethyl]-2-methylbenzonitrile

3-[1-[[3-(1-acetyl-4-hydroxypiperidin-4-yl)-1,7-dimethyl-8-(3-methylbut-1-ynyl)-2-oxo-1,6-naphthyridin-5-yl]amino]ethyl]-2-methylbenzonitrile (PubChem CID 175990310) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is 3-[1-[[3-(1-acetyl-4-hydroxypiperidin-4-yl)-1,7-dimethyl-8-(3-methylbut-1-ynyl)-2-oxo-1,6-naphthyridin-5-yl]amino]ethyl]-2-methylbenzonitrile.

Molecular Properties

• Compound Name: 3-[1-[[3-(1-acetyl-4-hydroxypiperidin-4-yl)-1,7-dimethyl-8-(3-methylbut-1-ynyl)-2-oxo-1,6-naphthyridin-5-yl]amino]ethyl]-2-methylbenzonitrile
• PubChem CID: 175990310
• Molecular Formula: C32H37N5O3
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.29
• IUPAC Name: 3-[1-[[3-(1-acetyl-4-hydroxypiperidin-4-yl)-1,7-dimethyl-8-(3-methylbut-1-ynyl)-2-oxo-1,6-naphthyridin-5-yl]amino]ethyl]-2-methylbenzonitrile
• SMILES: CC(=O)N1CCC(O)(c2cc3c(NC(C)c4cccc(C#N)c4C)nc(C)c(C#CC(C)C)c3n(C)c2=O)CC1
• InChI: InChI=1S/C32H37N5O3/c1-19(2)11-12-26-22(5)35-30(34-21(4)25-10-8-9-24(18-33)20(25)3)27-17-28(31(39)36(7)29(26)27)32(40)13-15-37(16-14-32)23(6)38/h8-10,17,19,21,40H,13-16H2,1-7H3,(H,34,35)
• InChIKey: CRJKRPBSHYLTCS-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 111.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-(1-acetyl-4-hydroxypiperidin-4-yl)-1,7-dimethyl-8-(3-methylbut-1-ynyl)-2-oxo-1,6-naphthyridin-5-yl]amino]ethyl]-2-methylbenzonitrile?

The IUPAC name of 3-[1-[[3-(1-acetyl-4-hydroxypiperidin-4-yl)-1,7-dimethyl-8-(3-methylbut-1-ynyl)-2-oxo-1,6-naphthyridin-5-yl]amino]ethyl]-2-methylbenzonitrile (CID 175990310) is 3-[1-[[3-(1-acetyl-4-hydroxypiperidin-4-yl)-1,7-dimethyl-8-(3-methylbut-1-ynyl)-2-oxo-1,6-naphthyridin-5-yl]amino]ethyl]-2-methylbenzonitrile.

What is the SMILES notation for 3-[1-[[3-(1-acetyl-4-hydroxypiperidin-4-yl)-1,7-dimethyl-8-(3-methylbut-1-ynyl)-2-oxo-1,6-naphthyridin-5-yl]amino]ethyl]-2-methylbenzonitrile?

The canonical SMILES for 3-[1-[[3-(1-acetyl-4-hydroxypiperidin-4-yl)-1,7-dimethyl-8-(3-methylbut-1-ynyl)-2-oxo-1,6-naphthyridin-5-yl]amino]ethyl]-2-methylbenzonitrile is CC(=O)N1CCC(O)(c2cc3c(NC(C)c4cccc(C#N)c4C)nc(C)c(C#CC(C)C)c3n(C)c2=O)CC1.

What is the InChIKey of 3-[1-[[3-(1-acetyl-4-hydroxypiperidin-4-yl)-1,7-dimethyl-8-(3-methylbut-1-ynyl)-2-oxo-1,6-naphthyridin-5-yl]amino]ethyl]-2-methylbenzonitrile?

The InChIKey is CRJKRPBSHYLTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-19(2)11-12-26-22(5)35-30(34-21(4)25-10-8-9-24(18-33)20(25)3)27-17-28(31(39)36(7)29(26)27)32(40)13-15-37(16-14-32)23(6)38/h8-10,17,19,21,40H,13-16H2,1-7H3,(H,34,35).

What are the key properties of 3-[1-[[3-(1-acetyl-4-hydroxypiperidin-4-yl)-1,7-dimethyl-8-(3-methylbut-1-ynyl)-2-oxo-1,6-naphthyridin-5-yl]amino]ethyl]-2-methylbenzonitrile?

3-[1-[[3-(1-acetyl-4-hydroxypiperidin-4-yl)-1,7-dimethyl-8-(3-methylbut-1-ynyl)-2-oxo-1,6-naphthyridin-5-yl]amino]ethyl]-2-methylbenzonitrile has a molecular weight of 539.68 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-(1-acetyl-4-hydroxypiperidin-4-yl)-1,7-dimethyl-8-(3-methylbut-1-ynyl)-2-oxo-1,6-naphthyridin-5-yl]amino]ethyl]-2-methylbenzonitrile is sourced from PubChem (CID 175990310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).