(4S)-2-[[4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)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

C40H38F6N6O2 — CID 139296197

IUPAC(4S)-2-[[4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)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
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nn(CC3(C)CC(=O)C4=C(C3)Nc3[nH]ncc3C4(C)c3cccc(C(F)(F)F)c3)cc1[C@]2(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C40H38F6N6O2/c1-35(2)14-27-31(29(53)16-35)38(5,22-9-7-11-24(13-22)40(44,45)46)26-19-52(51-34(26)49-27)20-36(3)15-28-32(30(54)17-36)37(4,25-18-47-50-33(25)48-28)21-8-6-10-23(12-21)39(41,42)43/h6-13,18-19H,14-17,20H2,1-5H3,(H,49,51)(H2,47,48,50)/t36?,37?,38-/m0/s1
InChIKeyBZHTVCQKZBFVCJ-KLQRRAJASA-N
MW748.77 g/mol
LogP9.07
Rot. Bonds4

About (4S)-2-[[4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)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

(4S)-2-[[4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)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 139296197) has the molecular formula C40H38F6N6O2 and a molecular weight of 748.77 g/mol. Its IUPAC name is (4S)-2-[[4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)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(4S)-2-[[4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)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 CID139296197
Molecular FormulaC40H38F6N6O2
Molecular Weight748.77 g/mol
Exact Mass748.30
IUPAC Name(4S)-2-[[4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)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
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nn(CC3(C)CC(=O)C4=C(C3)Nc3[nH]ncc3C4(C)c3cccc(C(F)(F)F)c3)cc1[C@]2(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C40H38F6N6O2/c1-35(2)14-27-31(29(53)16-35)38(5,22-9-7-11-24(13-22)40(44,45)46)26-19-52(51-34(26)49-27)20-36(3)15-28-32(30(54)17-36)37(4,25-18-47-50-33(25)48-28)21-8-6-10-23(12-21)39(41,42)43/h6-13,18-19H,14-17,20H2,1-5H3,(H,49,51)(H2,47,48,50)/t36?,37?,38-/m0/s1
InChIKeyBZHTVCQKZBFVCJ-KLQRRAJASA-N
XLogP9.07
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.77
LogP ≤ 59.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S)-2-[[4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)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 (4S)-2-[[4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)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 (4S)-2-[[4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)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 139296197) is (4S)-2-[[4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)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 (4S)-2-[[4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)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 (4S)-2-[[4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)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 CC1(C)CC(=O)C2=C(C1)Nc1nn(CC3(C)CC(=O)C4=C(C3)Nc3[nH]ncc3C4(C)c3cccc(C(F)(F)F)c3)cc1[C@]2(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (4S)-2-[[4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)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 BZHTVCQKZBFVCJ-KLQRRAJASA-N. The full InChI is InChI=1S/C40H38F6N6O2/c1-35(2)14-27-31(29(53)16-35)38(5,22-9-7-11-24(13-22)40(44,45)46)26-19-52(51-34(26)49-27)20-36(3)15-28-32(30(54)17-36)37(4,25-18-47-50-33(25)48-28)21-8-6-10-23(12-21)39(41,42)43/h6-13,18-19H,14-17,20H2,1-5H3,(H,49,51)(H2,47,48,50)/t36?,37?,38-/m0/s1.
What are the key properties of (4S)-2-[[4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)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?
(4S)-2-[[4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)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 748.77 g/mol, XLogP of 9.07, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[[4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)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 139296197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).