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

C24H25N3O — CID 70878022

IUPAC6-(3,3-dimethylbutan-2-ylamino)-9-phenyl-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCC(Nc1nc2cc[nH]c(=O)c2c2cc(-c3ccccc3)ccc12)C(C)(C)C
InChIInChI=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)
InChIKeyXYBIMXSNAPMBRB-UHFFFAOYSA-N
MW371.48 g/mol
LogP5.59
Rot. Bonds3

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 Name6-(3,3-dimethylbutan-2-ylamino)-9-phenyl-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID70878022
Molecular FormulaC24H25N3O
Molecular Weight371.48 g/mol
Exact Mass371.20
IUPAC Name6-(3,3-dimethylbutan-2-ylamino)-9-phenyl-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCC(Nc1nc2cc[nH]c(=O)c2c2cc(-c3ccccc3)ccc12)C(C)(C)C
InChIInChI=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)
InChIKeyXYBIMXSNAPMBRB-UHFFFAOYSA-N
XLogP5.59
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).