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

C24H33N3O — CID 70878068

IUPAC6-(3,3-dimethylbutan-2-ylamino)-4,9-di(propan-2-yl)-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCC(C)c1ccc2c(NC(C)C(C)(C)C)nc3c(C(C)C)c[nH]c(=O)c3c2c1
InChIInChI=1S/C24H33N3O/c1-13(2)16-9-10-17-18(11-16)20-21(19(14(3)4)12-25-23(20)28)27-22(17)26-15(5)24(6,7)8/h9-15H,1-8H3,(H,25,28)(H,26,27)
InChIKeyJVWSGDBTKNXDOW-UHFFFAOYSA-N
MW379.55 g/mol
LogP6.17
Rot. Bonds4

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

6-(3,3-dimethylbutan-2-ylamino)-4,9-di(propan-2-yl)-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 70878068) has the molecular formula C24H33N3O and a molecular weight of 379.55 g/mol. Its IUPAC name is 6-(3,3-dimethylbutan-2-ylamino)-4,9-di(propan-2-yl)-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name6-(3,3-dimethylbutan-2-ylamino)-4,9-di(propan-2-yl)-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID70878068
Molecular FormulaC24H33N3O
Molecular Weight379.55 g/mol
Exact Mass379.26
IUPAC Name6-(3,3-dimethylbutan-2-ylamino)-4,9-di(propan-2-yl)-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCC(C)c1ccc2c(NC(C)C(C)(C)C)nc3c(C(C)C)c[nH]c(=O)c3c2c1
InChIInChI=1S/C24H33N3O/c1-13(2)16-9-10-17-18(11-16)20-21(19(14(3)4)12-25-23(20)28)27-22(17)26-15(5)24(6,7)8/h9-15H,1-8H3,(H,25,28)(H,26,27)
InChIKeyJVWSGDBTKNXDOW-UHFFFAOYSA-N
XLogP6.17
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.55
LogP ≤ 56.17
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)-4,9-di(propan-2-yl)-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 6-(3,3-dimethylbutan-2-ylamino)-4,9-di(propan-2-yl)-2H-benzo[c][1,6]naphthyridin-1-one (CID 70878068) is 6-(3,3-dimethylbutan-2-ylamino)-4,9-di(propan-2-yl)-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 6-(3,3-dimethylbutan-2-ylamino)-4,9-di(propan-2-yl)-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 6-(3,3-dimethylbutan-2-ylamino)-4,9-di(propan-2-yl)-2H-benzo[c][1,6]naphthyridin-1-one is CC(C)c1ccc2c(NC(C)C(C)(C)C)nc3c(C(C)C)c[nH]c(=O)c3c2c1.
What is the InChIKey of 6-(3,3-dimethylbutan-2-ylamino)-4,9-di(propan-2-yl)-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is JVWSGDBTKNXDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O/c1-13(2)16-9-10-17-18(11-16)20-21(19(14(3)4)12-25-23(20)28)27-22(17)26-15(5)24(6,7)8/h9-15H,1-8H3,(H,25,28)(H,26,27).
What are the key properties of 6-(3,3-dimethylbutan-2-ylamino)-4,9-di(propan-2-yl)-2H-benzo[c][1,6]naphthyridin-1-one?
6-(3,3-dimethylbutan-2-ylamino)-4,9-di(propan-2-yl)-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 379.55 g/mol, XLogP of 6.17, 4 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)-4,9-di(propan-2-yl)-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 70878068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).