6-(3,3-dimethylbutan-2-ylamino)-4,9-bis(3-hydroxyprop-1-ynyl)-2H-benzo[c][1,6]naphthyridin-1-one

C24H25N3O3 — CID 59375506

About 6-(3,3-dimethylbutan-2-ylamino)-4,9-bis(3-hydroxyprop-1-ynyl)-2H-benzo[c][1,6]naphthyridin-1-one

6-(3,3-dimethylbutan-2-ylamino)-4,9-bis(3-hydroxyprop-1-ynyl)-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 59375506) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 6-(3,3-dimethylbutan-2-ylamino)-4,9-bis(3-hydroxyprop-1-ynyl)-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

• Compound Name: 6-(3,3-dimethylbutan-2-ylamino)-4,9-bis(3-hydroxyprop-1-ynyl)-2H-benzo[c][1,6]naphthyridin-1-one
• PubChem CID: 59375506
• Molecular Formula: C24H25N3O3
• Molecular Weight: 403.48 g/mol
• Exact Mass: 403.19
• IUPAC Name: 6-(3,3-dimethylbutan-2-ylamino)-4,9-bis(3-hydroxyprop-1-ynyl)-2H-benzo[c][1,6]naphthyridin-1-one
• SMILES: CC(Nc1nc2c(C#CCO)c[nH]c(=O)c2c2cc(C#CCO)ccc12)C(C)(C)C
• InChI: InChI=1S/C24H25N3O3/c1-15(24(2,3)4)26-22-18-10-9-16(7-5-11-28)13-19(18)20-21(27-22)17(8-6-12-29)14-25-23(20)30/h9-10,13-15,28-29H,11-12H2,1-4H3,(H,25,30)(H,26,27)
• InChIKey: PXCNCCGYZXPTBQ-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 98.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.48
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-(3,3-dimethylbutan-2-ylamino)-4,9-bis(3-hydroxyprop-1-ynyl)-2H-benzo[c][1,6]naphthyridin-1-one (CID 59375506) is 6-(3,3-dimethylbutan-2-ylamino)-4,9-bis(3-hydroxyprop-1-ynyl)-2H-benzo[c][1,6]naphthyridin-1-one.

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

The canonical SMILES for 6-(3,3-dimethylbutan-2-ylamino)-4,9-bis(3-hydroxyprop-1-ynyl)-2H-benzo[c][1,6]naphthyridin-1-one is CC(Nc1nc2c(C#CCO)c[nH]c(=O)c2c2cc(C#CCO)ccc12)C(C)(C)C.

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

The InChIKey is PXCNCCGYZXPTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-15(24(2,3)4)26-22-18-10-9-16(7-5-11-28)13-19(18)20-21(27-22)17(8-6-12-29)14-25-23(20)30/h9-10,13-15,28-29H,11-12H2,1-4H3,(H,25,30)(H,26,27).

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

6-(3,3-dimethylbutan-2-ylamino)-4,9-bis(3-hydroxyprop-1-ynyl)-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 403.48 g/mol, XLogP of 2.61, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,3-dimethylbutan-2-ylamino)-4,9-bis(3-hydroxyprop-1-ynyl)-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 59375506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).