(4R)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one

C40H41F3N6O2 — CID 139295789

IUPAC(4R)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one
SMILESCC[C@@]1(c2ccccc2)C2=C(CC(C)(Cn3cc4c(n3)NC3=C(C(=O)CC(C)(C)C3)[C@]4(C)c3cccc(C(F)(F)F)c3)CC2=O)Nc2[nH]ncc21
InChIInChI=1S/C40H41F3N6O2/c1-6-39(23-11-8-7-9-12-23)26-20-44-47-34(26)45-29-17-37(4,19-31(51)33(29)39)22-49-21-27-35(48-49)46-28-16-36(2,3)18-30(50)32(28)38(27,5)24-13-10-14-25(15-24)40(41,42)43/h7-15,20-21H,6,16-19,22H2,1-5H3,(H,46,48)(H2,44,45,47)/t37?,38-,39+/m1/s1
InChIKeyWBGPUPIOCBPPOE-UTIJYACASA-N
MW694.80 g/mol
LogP8.44
Rot. Bonds5

About (4R)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one

(4R)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one (PubChem CID 139295789) has the molecular formula C40H41F3N6O2 and a molecular weight of 694.80 g/mol. Its IUPAC name is (4R)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4R)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one
PubChem CID139295789
Molecular FormulaC40H41F3N6O2
Molecular Weight694.80 g/mol
Exact Mass694.32
IUPAC Name(4R)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one
SMILESCC[C@@]1(c2ccccc2)C2=C(CC(C)(Cn3cc4c(n3)NC3=C(C(=O)CC(C)(C)C3)[C@]4(C)c3cccc(C(F)(F)F)c3)CC2=O)Nc2[nH]ncc21
InChIInChI=1S/C40H41F3N6O2/c1-6-39(23-11-8-7-9-12-23)26-20-44-47-34(26)45-29-17-37(4,19-31(51)33(29)39)22-49-21-27-35(48-49)46-28-16-36(2,3)18-30(50)32(28)38(27,5)24-13-10-14-25(15-24)40(41,42)43/h7-15,20-21H,6,16-19,22H2,1-5H3,(H,46,48)(H2,44,45,47)/t37?,38-,39+/m1/s1
InChIKeyWBGPUPIOCBPPOE-UTIJYACASA-N
XLogP8.44
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.80
LogP ≤ 58.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4R)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of (4R)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one (CID 139295789) is (4R)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for (4R)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for (4R)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one is CC[C@@]1(c2ccccc2)C2=C(CC(C)(Cn3cc4c(n3)NC3=C(C(=O)CC(C)(C)C3)[C@]4(C)c3cccc(C(F)(F)F)c3)CC2=O)Nc2[nH]ncc21.
What is the InChIKey of (4R)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one?
The InChIKey is WBGPUPIOCBPPOE-UTIJYACASA-N. The full InChI is InChI=1S/C40H41F3N6O2/c1-6-39(23-11-8-7-9-12-23)26-20-44-47-34(26)45-29-17-37(4,19-31(51)33(29)39)22-49-21-27-35(48-49)46-28-16-36(2,3)18-30(50)32(28)38(27,5)24-13-10-14-25(15-24)40(41,42)43/h7-15,20-21H,6,16-19,22H2,1-5H3,(H,46,48)(H2,44,45,47)/t37?,38-,39+/m1/s1.
What are the key properties of (4R)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one?
(4R)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one has a molecular weight of 694.80 g/mol, XLogP of 8.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 139295789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).