3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione

C35H29F3N6O3 — CID 46191628

IUPAC3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione
SMILESCCC(=O)N1CCN(c2ccc(-n3c(=O)n(C)c(=O)c4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C35H29F3N6O3/c1-3-31(45)43-14-12-42(13-15-43)30-11-9-24(18-27(30)35(36,37)38)44-32-25-17-21(23-16-22-6-4-5-7-28(22)39-19-23)8-10-29(25)40-20-26(32)33(46)41(2)34(44)47/h4-11,16-20H,3,12-15H2,1-2H3
InChIKeyWZIOHGSMWQVWIY-UHFFFAOYSA-N
MW638.65 g/mol
LogP5.53
Rot. Bonds4

About 3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione

3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione (PubChem CID 46191628) has the molecular formula C35H29F3N6O3 and a molecular weight of 638.65 g/mol. Its IUPAC name is 3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione.

Molecular Properties

Compound Name3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione
PubChem CID46191628
Molecular FormulaC35H29F3N6O3
Molecular Weight638.65 g/mol
Exact Mass638.23
IUPAC Name3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione
SMILESCCC(=O)N1CCN(c2ccc(-n3c(=O)n(C)c(=O)c4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C35H29F3N6O3/c1-3-31(45)43-14-12-42(13-15-43)30-11-9-24(18-27(30)35(36,37)38)44-32-25-17-21(23-16-22-6-4-5-7-28(22)39-19-23)8-10-29(25)40-20-26(32)33(46)41(2)34(44)47/h4-11,16-20H,3,12-15H2,1-2H3
InChIKeyWZIOHGSMWQVWIY-UHFFFAOYSA-N
XLogP5.53
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.65
LogP ≤ 55.53
H-Bond Donors ≤ 50
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'}

Analyze 3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo(h)(1,6)naphthyridin-2(1H)-one
CID 49836027
Unii-zsa4DW7ldj
CID 53354771
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
N-[3-(dimethylamino)propyl]-3-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide
CID 53492947
5-(3,5-dimethylphenyl)-N-methyl-2-pyridin-3-yl-N-(quinoxalin-6-ylmethyl)pyridine-3-carboxamide
CID 25060120
1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)urea
CID 44533383
1-(4-Acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
CID 44533452
4-(2,4-Difluorophenylamino)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
CID 44571105
4-(2,4-Difluorophenylamino)-7-fluoro-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
CID 44571147
1-(4-(4-Acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 45254032
3-Methyl-1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)-3,4-dihydropyrimido[5,4-c]quinolin-2(1H)-one
CID 46191571

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione?
The IUPAC name of 3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione (CID 46191628) is 3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione.
What is the SMILES notation for 3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione?
The canonical SMILES for 3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione is CCC(=O)N1CCN(c2ccc(-n3c(=O)n(C)c(=O)c4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione?
The InChIKey is WZIOHGSMWQVWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N6O3/c1-3-31(45)43-14-12-42(13-15-43)30-11-9-24(18-27(30)35(36,37)38)44-32-25-17-21(23-16-22-6-4-5-7-28(22)39-19-23)8-10-29(25)40-20-26(32)33(46)41(2)34(44)47/h4-11,16-20H,3,12-15H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione?
3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione has a molecular weight of 638.65 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione is sourced from PubChem (CID 46191628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).