N-[2-(4-chlorophenyl)ethyl]-6-[[cyanomethyl(methyl)amino]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide

C28H31ClN6O3 — CID 163488805

About N-[2-(4-chlorophenyl)ethyl]-6-[[cyanomethyl(methyl)amino]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide

N-[2-(4-chlorophenyl)ethyl]-6-[[cyanomethyl(methyl)amino]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 163488805) has the molecular formula C28H31ClN6O3 and a molecular weight of 535.05 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-6-[[cyanomethyl(methyl)amino]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)ethyl]-6-[[cyanomethyl(methyl)amino]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
• PubChem CID: 163488805
• Molecular Formula: C28H31ClN6O3
• Molecular Weight: 535.05 g/mol
• Exact Mass: 534.21
• IUPAC Name: N-[2-(4-chlorophenyl)ethyl]-6-[[cyanomethyl(methyl)amino]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
• SMILES: CN(CC#N)Cc1cnc2c(c1)cc(C(=O)NCCc1ccc(Cl)cc1)c(=O)n2CC(=O)N1CC(C)(C)C1
• InChI: InChI=1S/C28H31ClN6O3/c1-28(2)17-34(18-28)24(36)16-35-25-21(12-20(14-32-25)15-33(3)11-9-30)13-23(27(35)38)26(37)31-10-8-19-4-6-22(29)7-5-19/h4-7,12-14H,8,10-11,15-18H2,1-3H3,(H,31,37)
• InChIKey: CKVGGWQXNGXKTP-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 111.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.05
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-6-[[cyanomethyl(methyl)amino]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?

The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-6-[[cyanomethyl(methyl)amino]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide (CID 163488805) is N-[2-(4-chlorophenyl)ethyl]-6-[[cyanomethyl(methyl)amino]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-6-[[cyanomethyl(methyl)amino]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-6-[[cyanomethyl(methyl)amino]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide is CN(CC#N)Cc1cnc2c(c1)cc(C(=O)NCCc1ccc(Cl)cc1)c(=O)n2CC(=O)N1CC(C)(C)C1.

What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-6-[[cyanomethyl(methyl)amino]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?

The InChIKey is CKVGGWQXNGXKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O3/c1-28(2)17-34(18-28)24(36)16-35-25-21(12-20(14-32-25)15-33(3)11-9-30)13-23(27(35)38)26(37)31-10-8-19-4-6-22(29)7-5-19/h4-7,12-14H,8,10-11,15-18H2,1-3H3,(H,31,37).

What are the key properties of N-[2-(4-chlorophenyl)ethyl]-6-[[cyanomethyl(methyl)amino]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?

N-[2-(4-chlorophenyl)ethyl]-6-[[cyanomethyl(methyl)amino]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 535.05 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)ethyl]-6-[[cyanomethyl(methyl)amino]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 163488805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).