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

C35H31F3N6O3 — CID 149062932

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

3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione (PubChem CID 149062932) has the molecular formula C35H31F3N6O3 and a molecular weight of 640.67 g/mol. Its IUPAC name is 3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione.

Molecular Properties

• Compound Name: 3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione
• PubChem CID: 149062932
• Molecular Formula: C35H31F3N6O3
• Molecular Weight: 640.67 g/mol
• Exact Mass: 640.24
• IUPAC Name: 3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione
• SMILES: CCC(=O)N1CCN(C2=C(C(F)(F)F)CC(n3c(=O)n(C)c(=O)c4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)C=C2)CC1
• InChI: InChI=1S/C35H31F3N6O3/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/h4-11,16-17,19-20,24H,3,12-15,18H2,1-2H3
• InChIKey: QMEXXAAEYKDPCB-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 93.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.67
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione?

The IUPAC name of 3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione (CID 149062932) is 3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-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)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione?

The canonical SMILES for 3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione is CCC(=O)N1CCN(C2=C(C(F)(F)F)CC(n3c(=O)n(C)c(=O)c4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)C=C2)CC1.

What is the InChIKey of 3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione?

The InChIKey is QMEXXAAEYKDPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N6O3/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/h4-11,16-17,19-20,24H,3,12-15,18H2,1-2H3.

What are the key properties of 3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione?

3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione has a molecular weight of 640.67 g/mol, XLogP of 5.34, 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)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione is sourced from PubChem (CID 149062932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).