7-methyl-1-(oxan-4-yl)-8-[4-[3-(trifluoromethoxy)propyl]piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one

C25H30F3N5O4 — CID 86767204

IUPAC7-methyl-1-(oxan-4-yl)-8-[4-[3-(trifluoromethoxy)propyl]piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one
SMILESCC1=CC2=NC(=O)c3cnn(C4CCOCC4)c3C2=CC1C(=O)N1CCN(CCCOC(F)(F)F)CC1
InChIInChI=1S/C25H30F3N5O4/c1-16-13-21-19(22-20(23(34)30-21)15-29-33(22)17-3-11-36-12-4-17)14-18(16)24(35)32-8-6-31(7-9-32)5-2-10-37-25(26,27)28/h13-15,17-18H,2-12H2,1H3
InChIKeyJCYOYGCZRHAQLW-UHFFFAOYSA-N
MW521.54 g/mol
LogP2.86
Rot. Bonds6

About 7-methyl-1-(oxan-4-yl)-8-[4-[3-(trifluoromethoxy)propyl]piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one

7-methyl-1-(oxan-4-yl)-8-[4-[3-(trifluoromethoxy)propyl]piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 86767204) has the molecular formula C25H30F3N5O4 and a molecular weight of 521.54 g/mol. Its IUPAC name is 7-methyl-1-(oxan-4-yl)-8-[4-[3-(trifluoromethoxy)propyl]piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

Compound Name7-methyl-1-(oxan-4-yl)-8-[4-[3-(trifluoromethoxy)propyl]piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one
PubChem CID86767204
Molecular FormulaC25H30F3N5O4
Molecular Weight521.54 g/mol
Exact Mass521.22
IUPAC Name7-methyl-1-(oxan-4-yl)-8-[4-[3-(trifluoromethoxy)propyl]piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one
SMILESCC1=CC2=NC(=O)c3cnn(C4CCOCC4)c3C2=CC1C(=O)N1CCN(CCCOC(F)(F)F)CC1
InChIInChI=1S/C25H30F3N5O4/c1-16-13-21-19(22-20(23(34)30-21)15-29-33(22)17-3-11-36-12-4-17)14-18(16)24(35)32-8-6-31(7-9-32)5-2-10-37-25(26,27)28/h13-15,17-18H,2-12H2,1H3
InChIKeyJCYOYGCZRHAQLW-UHFFFAOYSA-N
XLogP2.86
TPSA89.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-(oxan-4-yl)-8-[4-[3-(trifluoromethoxy)propyl]piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one?
The IUPAC name of 7-methyl-1-(oxan-4-yl)-8-[4-[3-(trifluoromethoxy)propyl]piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one (CID 86767204) is 7-methyl-1-(oxan-4-yl)-8-[4-[3-(trifluoromethoxy)propyl]piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one.
What is the SMILES notation for 7-methyl-1-(oxan-4-yl)-8-[4-[3-(trifluoromethoxy)propyl]piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one?
The canonical SMILES for 7-methyl-1-(oxan-4-yl)-8-[4-[3-(trifluoromethoxy)propyl]piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one is CC1=CC2=NC(=O)c3cnn(C4CCOCC4)c3C2=CC1C(=O)N1CCN(CCCOC(F)(F)F)CC1.
What is the InChIKey of 7-methyl-1-(oxan-4-yl)-8-[4-[3-(trifluoromethoxy)propyl]piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one?
The InChIKey is JCYOYGCZRHAQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O4/c1-16-13-21-19(22-20(23(34)30-21)15-29-33(22)17-3-11-36-12-4-17)14-18(16)24(35)32-8-6-31(7-9-32)5-2-10-37-25(26,27)28/h13-15,17-18H,2-12H2,1H3.
What are the key properties of 7-methyl-1-(oxan-4-yl)-8-[4-[3-(trifluoromethoxy)propyl]piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one?
7-methyl-1-(oxan-4-yl)-8-[4-[3-(trifluoromethoxy)propyl]piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 521.54 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-(oxan-4-yl)-8-[4-[3-(trifluoromethoxy)propyl]piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 86767204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).