7-methyl-8-[3-[methyl(3,3,3-trifluoropropyl)amino]azetidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one

C24H28F3N5O3 — CID 136506005

IUPAC7-methyl-8-[3-[methyl(3,3,3-trifluoropropyl)amino]azetidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
SMILESCc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CC(N(C)CCC(F)(F)F)C1
InChIInChI=1S/C24H28F3N5O3/c1-14-9-20-18(21-19(22(33)29-20)11-28-32(21)15-3-7-35-8-4-15)10-17(14)23(34)31-12-16(13-31)30(2)6-5-24(25,26)27/h9-11,15-16H,3-8,12-13H2,1-2H3,(H,29,33)
InChIKeyKEBBIDQAHCMRDE-UHFFFAOYSA-N
MW491.51 g/mol
LogP3.25
Rot. Bonds5

About 7-methyl-8-[3-[methyl(3,3,3-trifluoropropyl)amino]azetidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one

7-methyl-8-[3-[methyl(3,3,3-trifluoropropyl)amino]azetidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 136506005) has the molecular formula C24H28F3N5O3 and a molecular weight of 491.51 g/mol. Its IUPAC name is 7-methyl-8-[3-[methyl(3,3,3-trifluoropropyl)amino]azetidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

Compound Name7-methyl-8-[3-[methyl(3,3,3-trifluoropropyl)amino]azetidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
PubChem CID136506005
Molecular FormulaC24H28F3N5O3
Molecular Weight491.51 g/mol
Exact Mass491.21
IUPAC Name7-methyl-8-[3-[methyl(3,3,3-trifluoropropyl)amino]azetidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
SMILESCc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CC(N(C)CCC(F)(F)F)C1
InChIInChI=1S/C24H28F3N5O3/c1-14-9-20-18(21-19(22(33)29-20)11-28-32(21)15-3-7-35-8-4-15)10-17(14)23(34)31-12-16(13-31)30(2)6-5-24(25,26)27/h9-11,15-16H,3-8,12-13H2,1-2H3,(H,29,33)
InChIKeyKEBBIDQAHCMRDE-UHFFFAOYSA-N
XLogP3.25
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-methyl-8-[(3R)-3-[methyl(3,3,3-trifluoropropyl)amino]pyrrolidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136506004
methane;7-methyl-8-[(3R)-3-[methyl(propyl)amino]pyrrolidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride
CID 159177389
8-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136505542
1-cyclopentyl-7-methyl-8-[4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]-5H-pyrazolo[4,5-c]quinolin-4-one
CID 162545012
7-methyl-1-(oxan-4-yl)-8-(4-propylpiperazine-1-carbonyl)-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride
CID 169430023
8-[4-(2-ethoxyethyl)piperidine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136618931
7-methyl-8-[4-[(2-methylpyrimidin-5-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136505912
7-methyl-8-[4-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136505824
8-[4-(5-methoxypentyl)piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride
CID 162307711
8-(2,4-dimethylpiperazine-1-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136505783
N-[3-(dimethylamino)-1-phenylpropyl]-7-methyl-1-(oxan-4-yl)-4-oxo-5H-pyrazolo[4,5-c]quinoline-8-carboxamide
CID 136505696
8-[4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136505772

Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-[3-[methyl(3,3,3-trifluoropropyl)amino]azetidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?
The IUPAC name of 7-methyl-8-[3-[methyl(3,3,3-trifluoropropyl)amino]azetidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one (CID 136506005) is 7-methyl-8-[3-[methyl(3,3,3-trifluoropropyl)amino]azetidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one.
What is the SMILES notation for 7-methyl-8-[3-[methyl(3,3,3-trifluoropropyl)amino]azetidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?
The canonical SMILES for 7-methyl-8-[3-[methyl(3,3,3-trifluoropropyl)amino]azetidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one is Cc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CC(N(C)CCC(F)(F)F)C1.
What is the InChIKey of 7-methyl-8-[3-[methyl(3,3,3-trifluoropropyl)amino]azetidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?
The InChIKey is KEBBIDQAHCMRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O3/c1-14-9-20-18(21-19(22(33)29-20)11-28-32(21)15-3-7-35-8-4-15)10-17(14)23(34)31-12-16(13-31)30(2)6-5-24(25,26)27/h9-11,15-16H,3-8,12-13H2,1-2H3,(H,29,33).
What are the key properties of 7-methyl-8-[3-[methyl(3,3,3-trifluoropropyl)amino]azetidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?
7-methyl-8-[3-[methyl(3,3,3-trifluoropropyl)amino]azetidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 491.51 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-[3-[methyl(3,3,3-trifluoropropyl)amino]azetidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 136506005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).