9-(6-methyl-3-pyridinyl)-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

C30H25F3N4O — CID 58525213

IUPAC9-(6-methyl-3-pyridinyl)-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCCCC6)c(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C30H25F3N4O/c1-19-5-6-21(17-34-19)20-7-10-26-24(15-20)29-22(18-35-26)8-12-28(38)37(29)23-9-11-27(25(16-23)30(31,32)33)36-13-3-2-4-14-36/h5-12,15-18H,2-4,13-14H2,1H3
InChIKeyYLKJRBRGEDIONI-UHFFFAOYSA-N
MW514.55 g/mol
LogP6.92
Rot. Bonds3

About 9-(6-methyl-3-pyridinyl)-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

9-(6-methyl-3-pyridinyl)-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 58525213) has the molecular formula C30H25F3N4O and a molecular weight of 514.55 g/mol. Its IUPAC name is 9-(6-methyl-3-pyridinyl)-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-(6-methyl-3-pyridinyl)-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID58525213
Molecular FormulaC30H25F3N4O
Molecular Weight514.55 g/mol
Exact Mass514.20
IUPAC Name9-(6-methyl-3-pyridinyl)-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCCCC6)c(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C30H25F3N4O/c1-19-5-6-21(17-34-19)20-7-10-26-24(15-20)29-22(18-35-26)8-12-28(38)37(29)23-9-11-27(25(16-23)30(31,32)33)36-13-3-2-4-14-36/h5-12,15-18H,2-4,13-14H2,1H3
InChIKeyYLKJRBRGEDIONI-UHFFFAOYSA-N
XLogP6.92
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(6-methyl-3-pyridinyl)-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-(6-methyl-3-pyridinyl)-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 58525213) is 9-(6-methyl-3-pyridinyl)-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-(6-methyl-3-pyridinyl)-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-(6-methyl-3-pyridinyl)-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is Cc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCCCC6)c(C(F)(F)F)c5)c4c3c2)cn1.
What is the InChIKey of 9-(6-methyl-3-pyridinyl)-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is YLKJRBRGEDIONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4O/c1-19-5-6-21(17-34-19)20-7-10-26-24(15-20)29-22(18-35-26)8-12-28(38)37(29)23-9-11-27(25(16-23)30(31,32)33)36-13-3-2-4-14-36/h5-12,15-18H,2-4,13-14H2,1H3.
What are the key properties of 9-(6-methyl-3-pyridinyl)-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
9-(6-methyl-3-pyridinyl)-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 514.55 g/mol, XLogP of 6.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-methyl-3-pyridinyl)-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 58525213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).