6-(3,3-dimethylbutan-2-ylamino)-9-phenyl-2H-benzo[c][1,6]naphthyridin-1-one

C24H25N3O — CID 70878022

About 6-(3,3-dimethylbutan-2-ylamino)-9-phenyl-2H-benzo[c][1,6]naphthyridin-1-one

6-(3,3-dimethylbutan-2-ylamino)-9-phenyl-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 70878022) has the molecular formula C24H25N3O and a molecular weight of 371.48 g/mol. Its IUPAC name is 6-(3,3-dimethylbutan-2-ylamino)-9-phenyl-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

• Compound Name: 6-(3,3-dimethylbutan-2-ylamino)-9-phenyl-2H-benzo[c][1,6]naphthyridin-1-one
• PubChem CID: 70878022
• Molecular Formula: C24H25N3O
• Molecular Weight: 371.48 g/mol
• Exact Mass: 371.20
• IUPAC Name: 6-(3,3-dimethylbutan-2-ylamino)-9-phenyl-2H-benzo[c][1,6]naphthyridin-1-one
• SMILES: CC(Nc1nc2cc[nH]c(=O)c2c2cc(-c3ccccc3)ccc12)C(C)(C)C
• InChI: InChI=1S/C24H25N3O/c1-15(24(2,3)4)26-22-18-11-10-17(16-8-6-5-7-9-16)14-19(18)21-20(27-22)12-13-25-23(21)28/h5-15H,1-4H3,(H,25,28)(H,26,27)
• InChIKey: XYBIMXSNAPMBRB-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 57.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.48
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethylbutan-2-ylamino)-9-phenyl-2H-benzo[c][1,6]naphthyridin-1-one?

The IUPAC name of 6-(3,3-dimethylbutan-2-ylamino)-9-phenyl-2H-benzo[c][1,6]naphthyridin-1-one (CID 70878022) is 6-(3,3-dimethylbutan-2-ylamino)-9-phenyl-2H-benzo[c][1,6]naphthyridin-1-one.

What is the SMILES notation for 6-(3,3-dimethylbutan-2-ylamino)-9-phenyl-2H-benzo[c][1,6]naphthyridin-1-one?

The canonical SMILES for 6-(3,3-dimethylbutan-2-ylamino)-9-phenyl-2H-benzo[c][1,6]naphthyridin-1-one is CC(Nc1nc2cc[nH]c(=O)c2c2cc(-c3ccccc3)ccc12)C(C)(C)C.

What is the InChIKey of 6-(3,3-dimethylbutan-2-ylamino)-9-phenyl-2H-benzo[c][1,6]naphthyridin-1-one?

The InChIKey is XYBIMXSNAPMBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O/c1-15(24(2,3)4)26-22-18-11-10-17(16-8-6-5-7-9-16)14-19(18)21-20(27-22)12-13-25-23(21)28/h5-15H,1-4H3,(H,25,28)(H,26,27).

What are the key properties of 6-(3,3-dimethylbutan-2-ylamino)-9-phenyl-2H-benzo[c][1,6]naphthyridin-1-one?

6-(3,3-dimethylbutan-2-ylamino)-9-phenyl-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 371.48 g/mol, XLogP of 5.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,3-dimethylbutan-2-ylamino)-9-phenyl-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 70878022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).