1-[4-(2-hydroxy-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

C34H28F3N5O3 — CID 123677511

IUPAC1-[4-(2-hydroxy-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(OCC(O)N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C34H28F3N5O3/c35-34(36,37)27-17-25(7-9-30(27)45-20-32(44)41-13-11-38-12-14-41)42-31(43)10-6-23-18-40-29-8-5-21(16-26(29)33(23)42)24-15-22-3-1-2-4-28(22)39-19-24/h1-10,15-19,32,38,44H,11-14,20H2
InChIKeyBUOZQBWFMJSHQY-UHFFFAOYSA-N
MW611.62 g/mol
LogP5.38
Rot. Bonds6

About 1-[4-(2-hydroxy-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

1-[4-(2-hydroxy-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (PubChem CID 123677511) has the molecular formula C34H28F3N5O3 and a molecular weight of 611.62 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-[4-(2-hydroxy-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
PubChem CID123677511
Molecular FormulaC34H28F3N5O3
Molecular Weight611.62 g/mol
Exact Mass611.21
IUPAC Name1-[4-(2-hydroxy-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(OCC(O)N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C34H28F3N5O3/c35-34(36,37)27-17-25(7-9-30(27)45-20-32(44)41-13-11-38-12-14-41)42-31(43)10-6-23-18-40-29-8-5-21(16-26(29)33(23)42)24-15-22-3-1-2-4-28(22)39-19-24/h1-10,15-19,32,38,44H,11-14,20H2
InChIKeyBUOZQBWFMJSHQY-UHFFFAOYSA-N
XLogP5.38
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.62
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[4-(2-hydroxy-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-[4-(2-hydroxy-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (CID 123677511) is 1-[4-(2-hydroxy-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-[4-(2-hydroxy-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-[4-(2-hydroxy-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(OCC(O)N2CCNCC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-(2-hydroxy-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The InChIKey is BUOZQBWFMJSHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3N5O3/c35-34(36,37)27-17-25(7-9-30(27)45-20-32(44)41-13-11-38-12-14-41)42-31(43)10-6-23-18-40-29-8-5-21(16-26(29)33(23)42)24-15-22-3-1-2-4-28(22)39-19-24/h1-10,15-19,32,38,44H,11-14,20H2.
What are the key properties of 1-[4-(2-hydroxy-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
1-[4-(2-hydroxy-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one has a molecular weight of 611.62 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 123677511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).