9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one

C23H23BrN4O — CID 70878034

About 9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one

9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 70878034) has the molecular formula C23H23BrN4O and a molecular weight of 451.37 g/mol. Its IUPAC name is 9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

• Compound Name: 9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one
• PubChem CID: 70878034
• Molecular Formula: C23H23BrN4O
• Molecular Weight: 451.37 g/mol
• Exact Mass: 450.11
• IUPAC Name: 9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one
• SMILES: CC(Nc1nc2c(-c3cccnc3)c[nH]c(=O)c2c2cc(Br)ccc12)C(C)(C)C
• InChI: InChI=1S/C23H23BrN4O/c1-13(23(2,3)4)27-21-16-8-7-15(24)10-17(16)19-20(28-21)18(12-26-22(19)29)14-6-5-9-25-11-14/h5-13H,1-4H3,(H,26,29)(H,27,28)
• InChIKey: DKCUXECZTQHYLP-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.37
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one?

The IUPAC name of 9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one (CID 70878034) is 9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one.

What is the SMILES notation for 9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one?

The canonical SMILES for 9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one is CC(Nc1nc2c(-c3cccnc3)c[nH]c(=O)c2c2cc(Br)ccc12)C(C)(C)C.

What is the InChIKey of 9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one?

The InChIKey is DKCUXECZTQHYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O/c1-13(23(2,3)4)27-21-16-8-7-15(24)10-17(16)19-20(28-21)18(12-26-22(19)29)14-6-5-9-25-11-14/h5-13H,1-4H3,(H,26,29)(H,27,28).

What are the key properties of 9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one?

9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 451.37 g/mol, XLogP of 5.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 70878034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).