1-[3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-1H-benzo[b][1,6]naphthyridin-1-yl]propan-2-one

C30H29N3O — CID 71696742

IUPAC1-[3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-1H-benzo[b][1,6]naphthyridin-1-yl]propan-2-one
SMILESCC(=O)CC1c2cc3ccccc3nc2C=C(c2ccc(N(C)C)cc2)N1c1ccc(C)cc1
InChIInChI=1S/C30H29N3O/c1-20-9-13-25(14-10-20)33-29(22-11-15-24(16-12-22)32(3)4)19-28-26(30(33)17-21(2)34)18-23-7-5-6-8-27(23)31-28/h5-16,18-19,30H,17H2,1-4H3
InChIKeyHJGKGTJEBMVQNK-UHFFFAOYSA-N
MW447.58 g/mol
LogP6.65
Rot. Bonds5

About 1-[3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-1H-benzo[b][1,6]naphthyridin-1-yl]propan-2-one

1-[3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-1H-benzo[b][1,6]naphthyridin-1-yl]propan-2-one (PubChem CID 71696742) has the molecular formula C30H29N3O and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-[3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-1H-benzo[b][1,6]naphthyridin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-1H-benzo[b][1,6]naphthyridin-1-yl]propan-2-one
PubChem CID71696742
Molecular FormulaC30H29N3O
Molecular Weight447.58 g/mol
Exact Mass447.23
IUPAC Name1-[3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-1H-benzo[b][1,6]naphthyridin-1-yl]propan-2-one
SMILESCC(=O)CC1c2cc3ccccc3nc2C=C(c2ccc(N(C)C)cc2)N1c1ccc(C)cc1
InChIInChI=1S/C30H29N3O/c1-20-9-13-25(14-10-20)33-29(22-11-15-24(16-12-22)32(3)4)19-28-26(30(33)17-21(2)34)18-23-7-5-6-8-27(23)31-28/h5-16,18-19,30H,17H2,1-4H3
InChIKeyHJGKGTJEBMVQNK-UHFFFAOYSA-N
XLogP6.65
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-1H-benzo[b][1,6]naphthyridin-1-yl]propan-2-one?
The IUPAC name of 1-[3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-1H-benzo[b][1,6]naphthyridin-1-yl]propan-2-one (CID 71696742) is 1-[3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-1H-benzo[b][1,6]naphthyridin-1-yl]propan-2-one.
What is the SMILES notation for 1-[3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-1H-benzo[b][1,6]naphthyridin-1-yl]propan-2-one?
The canonical SMILES for 1-[3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-1H-benzo[b][1,6]naphthyridin-1-yl]propan-2-one is CC(=O)CC1c2cc3ccccc3nc2C=C(c2ccc(N(C)C)cc2)N1c1ccc(C)cc1.
What is the InChIKey of 1-[3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-1H-benzo[b][1,6]naphthyridin-1-yl]propan-2-one?
The InChIKey is HJGKGTJEBMVQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O/c1-20-9-13-25(14-10-20)33-29(22-11-15-24(16-12-22)32(3)4)19-28-26(30(33)17-21(2)34)18-23-7-5-6-8-27(23)31-28/h5-16,18-19,30H,17H2,1-4H3.
What are the key properties of 1-[3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-1H-benzo[b][1,6]naphthyridin-1-yl]propan-2-one?
1-[3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-1H-benzo[b][1,6]naphthyridin-1-yl]propan-2-one has a molecular weight of 447.58 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-1H-benzo[b][1,6]naphthyridin-1-yl]propan-2-one is sourced from PubChem (CID 71696742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).