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

C29H24F3N5O — CID 155249689

IUPAC9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCN1CCN(c2ccc(-c3ccc4ncc5ccc(=O)n(-c6cccc(C(F)(F)F)c6)c5c4c3)cn2)CC1
InChIInChI=1S/C29H24F3N5O/c1-35-11-13-36(14-12-35)26-9-6-20(17-34-26)19-5-8-25-24(15-19)28-21(18-33-25)7-10-27(38)37(28)23-4-2-3-22(16-23)29(30,31)32/h2-10,15-18H,11-14H2,1H3
InChIKeyIPXKWCLGNKSEKG-UHFFFAOYSA-N
MW515.54 g/mol
LogP5.37
Rot. Bonds3

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

9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 155249689) has the molecular formula C29H24F3N5O and a molecular weight of 515.54 g/mol. Its IUPAC name is 9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID155249689
Molecular FormulaC29H24F3N5O
Molecular Weight515.54 g/mol
Exact Mass515.19
IUPAC Name9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCN1CCN(c2ccc(-c3ccc4ncc5ccc(=O)n(-c6cccc(C(F)(F)F)c6)c5c4c3)cn2)CC1
InChIInChI=1S/C29H24F3N5O/c1-35-11-13-36(14-12-35)26-9-6-20(17-34-26)19-5-8-25-24(15-19)28-21(18-33-25)7-10-27(38)37(28)23-4-2-3-22(16-23)29(30,31)32/h2-10,15-18H,11-14H2,1H3
InChIKeyIPXKWCLGNKSEKG-UHFFFAOYSA-N
XLogP5.37
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.54
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 155249689) is 9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is CN1CCN(c2ccc(-c3ccc4ncc5ccc(=O)n(-c6cccc(C(F)(F)F)c6)c5c4c3)cn2)CC1.
What is the InChIKey of 9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is IPXKWCLGNKSEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O/c1-35-11-13-36(14-12-35)26-9-6-20(17-34-26)19-5-8-25-24(15-19)28-21(18-33-25)7-10-27(38)37(28)23-4-2-3-22(16-23)29(30,31)32/h2-10,15-18H,11-14H2,1H3.
What are the key properties of 9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 515.54 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 155249689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).