1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

C34H26F3N5O2 — CID 45254032

IUPAC1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
SMILESCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H26F3N5O2/c1-21(43)40-12-14-41(15-13-40)31-10-8-26(18-28(31)34(35,36)37)42-32(44)11-7-24-19-39-30-9-6-22(17-27(30)33(24)42)25-16-23-4-2-3-5-29(23)38-20-25/h2-11,16-20H,12-15H2,1H3
InChIKeyXMXCGERRKORXFB-UHFFFAOYSA-N
MW593.61 g/mol
LogP6.44
Rot. Bonds3

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

1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (PubChem CID 45254032) has the molecular formula C34H26F3N5O2 and a molecular weight of 593.61 g/mol. Its IUPAC name is 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
PubChem CID45254032
Molecular FormulaC34H26F3N5O2
Molecular Weight593.61 g/mol
Exact Mass593.20
IUPAC Name1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
SMILESCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H26F3N5O2/c1-21(43)40-12-14-41(15-13-40)31-10-8-26(18-28(31)34(35,36)37)42-32(44)11-7-24-19-39-30-9-6-22(17-27(30)33(24)42)25-16-23-4-2-3-5-29(23)38-20-25/h2-11,16-20H,12-15H2,1H3
InChIKeyXMXCGERRKORXFB-UHFFFAOYSA-N
XLogP6.44
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.61
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

9-(6-Aminopyridin-3-yl)-1-(3-(trifluoromethyl)phenyl)benzo(h)(1,6)naphthyridin-2(1H)-one
CID 51358113
1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo(h)(1,6)naphthyridin-2(1H)-one
CID 49836027
1,6-dimethyl-5-[2-[(2S)-2-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]quinolin-2-one
CID 24804942
5-[2-[(2S)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,6-dimethylquinolin-2-one
CID 24804943
1-(4-(4-(cyclopropanecarbonyl)piperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49780811
1-(4-(4-(2-(4-methylpiperazin-1-yl)acetyl)piperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49780813
9-(6-aminopyridin-3-yl)-1-(4-fluoro-3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51350805
QL-Xii-03
CID 73776206
Quinolinium, 1-methyl-4-((4-(3-((4-((1-methylpyridinium-4-yl)amino)phenyl)amino)3-oxo-1-propenyl)phenyl)amino)-, dibromide
CID 6446960
N-[2-(4-Methylpiperazin-1-Yl)-5-(Quinolin-3-Yl)phenyl]-6-Oxo-4-(Trifluoromethyl)-1,6-Dihydropyridine-3-Carboxamide
CID 76871930
1,6-Dimethyl-5-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]quinolin-2-one
CID 52948697
4-[2-methyl-4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 53308042

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (CID 45254032) is 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is CC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The InChIKey is XMXCGERRKORXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F3N5O2/c1-21(43)40-12-14-41(15-13-40)31-10-8-26(18-28(31)34(35,36)37)42-32(44)11-7-24-19-39-30-9-6-22(17-27(30)33(24)42)25-16-23-4-2-3-5-29(23)38-20-25/h2-11,16-20H,12-15H2,1H3.
What are the key properties of 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one has a molecular weight of 593.61 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 45254032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).