3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide

C36H33N5O2 — CID 76670733

About 3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide

3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide (PubChem CID 76670733) has the molecular formula C36H33N5O2 and a molecular weight of 567.69 g/mol. Its IUPAC name is 3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: 3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide
• PubChem CID: 76670733
• Molecular Formula: C36H33N5O2
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.26
• IUPAC Name: 3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide
• SMILES: Cc1c(CN(C)C(=O)C=Cc2cnc3c(c2)CC(N=C(c2ccccc2)c2ccccc2)C(=O)N3)c2ccccc2n1C
• InChI: InChI=1S/C36H33N5O2/c1-24-30(29-16-10-11-17-32(29)41(24)3)23-40(2)33(42)19-18-25-20-28-21-31(36(43)39-35(28)37-22-25)38-34(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-20,22,31H,21,23H2,1-3H3,(H,37,39,43)
• InChIKey: DXWUIDFHARSQSP-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 79.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide?

The IUPAC name of 3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide (CID 76670733) is 3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide.

What is the SMILES notation for 3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide?

The canonical SMILES for 3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide is Cc1c(CN(C)C(=O)C=Cc2cnc3c(c2)CC(N=C(c2ccccc2)c2ccccc2)C(=O)N3)c2ccccc2n1C.

What is the InChIKey of 3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide?

The InChIKey is DXWUIDFHARSQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O2/c1-24-30(29-16-10-11-17-32(29)41(24)3)23-40(2)33(42)19-18-25-20-28-21-31(36(43)39-35(28)37-22-25)38-34(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-20,22,31H,21,23H2,1-3H3,(H,37,39,43).

What are the key properties of 3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide?

3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide has a molecular weight of 567.69 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 76670733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).