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

C32H30F3N7O — CID 46191759

IUPAC9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4ccc(N5CCNCC5)nc4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C32H30F3N7O/c33-32(34,35)26-18-24(4-6-28(26)40-13-9-36-10-14-40)42-30(43)8-3-23-20-38-27-5-1-21(17-25(27)31(23)42)22-2-7-29(39-19-22)41-15-11-37-12-16-41/h1-8,17-20,36-37H,9-16H2
InChIKeyBUNBHSYOEJCRMR-UHFFFAOYSA-N
MW585.63 g/mol
LogP4.44
Rot. Bonds4

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

9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 46191759) has the molecular formula C32H30F3N7O and a molecular weight of 585.63 g/mol. Its IUPAC name is 9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID46191759
Molecular FormulaC32H30F3N7O
Molecular Weight585.63 g/mol
Exact Mass585.25
IUPAC Name9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4ccc(N5CCNCC5)nc4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C32H30F3N7O/c33-32(34,35)26-18-24(4-6-28(26)40-13-9-36-10-14-40)42-30(43)8-3-23-20-38-27-5-1-21(17-25(27)31(23)42)22-2-7-29(39-19-22)41-15-11-37-12-16-41/h1-8,17-20,36-37H,9-16H2
InChIKeyBUNBHSYOEJCRMR-UHFFFAOYSA-N
XLogP4.44
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.63
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 46191759) is 9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is O=c1ccc2cnc3ccc(-c4ccc(N5CCNCC5)nc4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1.
What is the InChIKey of 9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is BUNBHSYOEJCRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N7O/c33-32(34,35)26-18-24(4-6-28(26)40-13-9-36-10-14-40)42-30(43)8-3-23-20-38-27-5-1-21(17-25(27)31(23)42)22-2-7-29(39-19-22)41-15-11-37-12-16-41/h1-8,17-20,36-37H,9-16H2.
What are the key properties of 9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 585.63 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 46191759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).