1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C30H22F3N7O2 — CID 118328992

IUPAC1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c1cnc1ccc(-c3cnc4ccccc4c3)nc12
InChIInChI=1S/C30H22F3N7O2/c31-30(32,33)21-14-19(5-8-25(21)39-11-9-34-10-12-39)40-27-20(28(41)38-29(40)42)16-36-24-7-6-23(37-26(24)27)18-13-17-3-1-2-4-22(17)35-15-18/h1-8,13-16,34H,9-12H2,(H,38,41,42)
InChIKeyGCWKVGIMDWFGGQ-UHFFFAOYSA-N
MW569.55 g/mol
LogP4.27
Rot. Bonds3

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

1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 118328992) has the molecular formula C30H22F3N7O2 and a molecular weight of 569.55 g/mol. Its IUPAC name is 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID118328992
Molecular FormulaC30H22F3N7O2
Molecular Weight569.55 g/mol
Exact Mass569.18
IUPAC Name1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c1cnc1ccc(-c3cnc4ccccc4c3)nc12
InChIInChI=1S/C30H22F3N7O2/c31-30(32,33)21-14-19(5-8-25(21)39-11-9-34-10-12-39)40-27-20(28(41)38-29(40)42)16-36-24-7-6-23(37-26(24)27)18-13-17-3-1-2-4-22(17)35-15-18/h1-8,13-16,34H,9-12H2,(H,38,41,42)
InChIKeyGCWKVGIMDWFGGQ-UHFFFAOYSA-N
XLogP4.27
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.55
LogP ≤ 54.27
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 118328992) is 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione is O=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c1cnc1ccc(-c3cnc4ccccc4c3)nc12.
What is the InChIKey of 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is GCWKVGIMDWFGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N7O2/c31-30(32,33)21-14-19(5-8-25(21)39-11-9-34-10-12-39)40-27-20(28(41)38-29(40)42)16-36-24-7-6-23(37-26(24)27)18-13-17-3-1-2-4-22(17)35-15-18/h1-8,13-16,34H,9-12H2,(H,38,41,42).
What are the key properties of 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 569.55 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 118328992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).