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

C35H29F3N6O3 — CID 67358139

IUPAC3-methyl-5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-pyrimido[5,4-c]quinoline-2,4-dione
SMILESCCC(=O)N1CCN(c2ccc(-c3nc4ccc(-c5cnc6ccccc6c5)cc4c4[nH]c(=O)n(C)c(=O)c34)cc2C(F)(F)F)CC1
InChIInChI=1S/C35H29F3N6O3/c1-3-29(45)44-14-12-43(13-15-44)28-11-9-22(18-25(28)35(36,37)38)31-30-32(41-34(47)42(2)33(30)46)24-17-20(8-10-27(24)40-31)23-16-21-6-4-5-7-26(21)39-19-23/h4-11,16-19H,3,12-15H2,1-2H3,(H,41,47)
InChIKeyIVXNXHFBOYHRTL-UHFFFAOYSA-N
MW638.65 g/mol
LogP5.73
Rot. Bonds4

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

3-methyl-5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-pyrimido[5,4-c]quinoline-2,4-dione (PubChem CID 67358139) has the molecular formula C35H29F3N6O3 and a molecular weight of 638.65 g/mol. Its IUPAC name is 3-methyl-5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-pyrimido[5,4-c]quinoline-2,4-dione.

Molecular Properties

Compound Name3-methyl-5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-pyrimido[5,4-c]quinoline-2,4-dione
PubChem CID67358139
Molecular FormulaC35H29F3N6O3
Molecular Weight638.65 g/mol
Exact Mass638.23
IUPAC Name3-methyl-5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-pyrimido[5,4-c]quinoline-2,4-dione
SMILESCCC(=O)N1CCN(c2ccc(-c3nc4ccc(-c5cnc6ccccc6c5)cc4c4[nH]c(=O)n(C)c(=O)c34)cc2C(F)(F)F)CC1
InChIInChI=1S/C35H29F3N6O3/c1-3-29(45)44-14-12-43(13-15-44)28-11-9-22(18-25(28)35(36,37)38)31-30-32(41-34(47)42(2)33(30)46)24-17-20(8-10-27(24)40-31)23-16-21-6-4-5-7-26(21)39-19-23/h4-11,16-19H,3,12-15H2,1-2H3,(H,41,47)
InChIKeyIVXNXHFBOYHRTL-UHFFFAOYSA-N
XLogP5.73
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.65
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-methyl-5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-pyrimido[5,4-c]quinoline-2,4-dione?
The IUPAC name of 3-methyl-5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-pyrimido[5,4-c]quinoline-2,4-dione (CID 67358139) is 3-methyl-5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-pyrimido[5,4-c]quinoline-2,4-dione.
What is the SMILES notation for 3-methyl-5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-pyrimido[5,4-c]quinoline-2,4-dione?
The canonical SMILES for 3-methyl-5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-pyrimido[5,4-c]quinoline-2,4-dione is CCC(=O)N1CCN(c2ccc(-c3nc4ccc(-c5cnc6ccccc6c5)cc4c4[nH]c(=O)n(C)c(=O)c34)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-methyl-5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-pyrimido[5,4-c]quinoline-2,4-dione?
The InChIKey is IVXNXHFBOYHRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N6O3/c1-3-29(45)44-14-12-43(13-15-44)28-11-9-22(18-25(28)35(36,37)38)31-30-32(41-34(47)42(2)33(30)46)24-17-20(8-10-27(24)40-31)23-16-21-6-4-5-7-26(21)39-19-23/h4-11,16-19H,3,12-15H2,1-2H3,(H,41,47).
What are the key properties of 3-methyl-5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-pyrimido[5,4-c]quinoline-2,4-dione?
3-methyl-5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-pyrimido[5,4-c]quinoline-2,4-dione has a molecular weight of 638.65 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-pyrimido[5,4-c]quinoline-2,4-dione is sourced from PubChem (CID 67358139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).