1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-3,4-dihydropyrimido[5,4-c]quinolin-2-one

C34H29F3N6O2 — CID 46191573

IUPAC1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-3,4-dihydropyrimido[5,4-c]quinolin-2-one
SMILESCCC(=O)N1CCN(c2ccc(N3C(=O)NCc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H29F3N6O2/c1-2-31(44)42-13-11-41(12-14-42)30-10-8-25(17-27(30)34(35,36)37)43-32-24(20-40-33(43)45)19-39-29-9-7-21(16-26(29)32)23-15-22-5-3-4-6-28(22)38-18-23/h3-10,15-19H,2,11-14,20H2,1H3,(H,40,45)
InChIKeyCEBUBTUKEMEOIL-UHFFFAOYSA-N
MW610.64 g/mol
LogP6.89
Rot. Bonds4

About 1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-3,4-dihydropyrimido[5,4-c]quinolin-2-one

1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-3,4-dihydropyrimido[5,4-c]quinolin-2-one (PubChem CID 46191573) has the molecular formula C34H29F3N6O2 and a molecular weight of 610.64 g/mol. Its IUPAC name is 1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-3,4-dihydropyrimido[5,4-c]quinolin-2-one.

Molecular Properties

Compound Name1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-3,4-dihydropyrimido[5,4-c]quinolin-2-one
PubChem CID46191573
Molecular FormulaC34H29F3N6O2
Molecular Weight610.64 g/mol
Exact Mass610.23
IUPAC Name1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-3,4-dihydropyrimido[5,4-c]quinolin-2-one
SMILESCCC(=O)N1CCN(c2ccc(N3C(=O)NCc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H29F3N6O2/c1-2-31(44)42-13-11-41(12-14-42)30-10-8-25(17-27(30)34(35,36)37)43-32-24(20-40-33(43)45)19-39-29-9-7-21(16-26(29)32)23-15-22-5-3-4-6-28(22)38-18-23/h3-10,15-19H,2,11-14,20H2,1H3,(H,40,45)
InChIKeyCEBUBTUKEMEOIL-UHFFFAOYSA-N
XLogP6.89
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.64
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-3,4-dihydropyrimido[5,4-c]quinolin-2-one?
The IUPAC name of 1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-3,4-dihydropyrimido[5,4-c]quinolin-2-one (CID 46191573) is 1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-3,4-dihydropyrimido[5,4-c]quinolin-2-one.
What is the SMILES notation for 1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-3,4-dihydropyrimido[5,4-c]quinolin-2-one?
The canonical SMILES for 1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-3,4-dihydropyrimido[5,4-c]quinolin-2-one is CCC(=O)N1CCN(c2ccc(N3C(=O)NCc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-3,4-dihydropyrimido[5,4-c]quinolin-2-one?
The InChIKey is CEBUBTUKEMEOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F3N6O2/c1-2-31(44)42-13-11-41(12-14-42)30-10-8-25(17-27(30)34(35,36)37)43-32-24(20-40-33(43)45)19-39-29-9-7-21(16-26(29)32)23-15-22-5-3-4-6-28(22)38-18-23/h3-10,15-19H,2,11-14,20H2,1H3,(H,40,45).
What are the key properties of 1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-3,4-dihydropyrimido[5,4-c]quinolin-2-one?
1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-3,4-dihydropyrimido[5,4-c]quinolin-2-one has a molecular weight of 610.64 g/mol, XLogP of 6.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-3,4-dihydropyrimido[5,4-c]quinolin-2-one is sourced from PubChem (CID 46191573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).