1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one

C26H21N3O — CID 58525011

IUPAC1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one
SMILESCc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(C)c(C)c5)c4c3c2)cn1
InChIInChI=1S/C26H21N3O/c1-16-4-9-22(12-17(16)2)29-25(30)11-8-21-15-28-24-10-7-19(13-23(24)26(21)29)20-6-5-18(3)27-14-20/h4-15H,1-3H3
InChIKeyNVFFYTRVGDBEJQ-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.53
Rot. Bonds2

About 1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one

1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 58525011) has the molecular formula C26H21N3O and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one
PubChem CID58525011
Molecular FormulaC26H21N3O
Molecular Weight391.47 g/mol
Exact Mass391.17
IUPAC Name1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one
SMILESCc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(C)c(C)c5)c4c3c2)cn1
InChIInChI=1S/C26H21N3O/c1-16-4-9-22(12-17(16)2)29-25(30)11-8-21-15-28-24-10-7-19(13-23(24)26(21)29)20-6-5-18(3)27-14-20/h4-15H,1-3H3
InChIKeyNVFFYTRVGDBEJQ-UHFFFAOYSA-N
XLogP5.53
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one (CID 58525011) is 1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one is Cc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(C)c(C)c5)c4c3c2)cn1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is NVFFYTRVGDBEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O/c1-16-4-9-22(12-17(16)2)29-25(30)11-8-21-15-28-24-10-7-19(13-23(24)26(21)29)20-6-5-18(3)27-14-20/h4-15H,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one?
1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 391.47 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 58525011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).