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

C40H43FN6O2 — CID 139296198

IUPAC(4S)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-3-fluoro-4,7,7-trimethyl-4-(3-methylphenyl)-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one
SMILESCC[C@@]1(c2ccccc2)C2=C(CC(C)(Cn3nc4c(c3F)[C@@](C)(c3cccc(C)c3)C3=C(CC(C)(C)CC3=O)N4)CC2=O)Nc2[nH]ncc21
InChIInChI=1S/C40H43FN6O2/c1-7-40(24-13-9-8-10-14-24)26-21-42-45-35(26)43-28-18-38(5,20-30(49)32(28)40)22-47-34(41)33-36(46-47)44-27-17-37(3,4)19-29(48)31(27)39(33,6)25-15-11-12-23(2)16-25/h8-16,21H,7,17-20,22H2,1-6H3,(H,44,46)(H2,42,43,45)/t38?,39-,40-/m0/s1
InChIKeyUSXKUBKDHKRZOZ-MIXXVGDRSA-N
MW658.82 g/mol
LogP7.87
Rot. Bonds5

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

(4S)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-3-fluoro-4,7,7-trimethyl-4-(3-methylphenyl)-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one (PubChem CID 139296198) has the molecular formula C40H43FN6O2 and a molecular weight of 658.82 g/mol. Its IUPAC name is (4S)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-3-fluoro-4,7,7-trimethyl-4-(3-methylphenyl)-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4S)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-3-fluoro-4,7,7-trimethyl-4-(3-methylphenyl)-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one
PubChem CID139296198
Molecular FormulaC40H43FN6O2
Molecular Weight658.82 g/mol
Exact Mass658.34
IUPAC Name(4S)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-3-fluoro-4,7,7-trimethyl-4-(3-methylphenyl)-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one
SMILESCC[C@@]1(c2ccccc2)C2=C(CC(C)(Cn3nc4c(c3F)[C@@](C)(c3cccc(C)c3)C3=C(CC(C)(C)CC3=O)N4)CC2=O)Nc2[nH]ncc21
InChIInChI=1S/C40H43FN6O2/c1-7-40(24-13-9-8-10-14-24)26-21-42-45-35(26)43-28-18-38(5,20-30(49)32(28)40)22-47-34(41)33-36(46-47)44-27-17-37(3,4)19-29(48)31(27)39(33,6)25-15-11-12-23(2)16-25/h8-16,21H,7,17-20,22H2,1-6H3,(H,44,46)(H2,42,43,45)/t38?,39-,40-/m0/s1
InChIKeyUSXKUBKDHKRZOZ-MIXXVGDRSA-N
XLogP7.87
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.82
LogP ≤ 57.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-3-fluoro-4,7,7-trimethyl-4-(3-methylphenyl)-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-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-3-fluoro-4,7,7-trimethyl-4-(3-methylphenyl)-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of (4S)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-3-fluoro-4,7,7-trimethyl-4-(3-methylphenyl)-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one (CID 139296198) is (4S)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-3-fluoro-4,7,7-trimethyl-4-(3-methylphenyl)-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for (4S)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-3-fluoro-4,7,7-trimethyl-4-(3-methylphenyl)-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for (4S)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-3-fluoro-4,7,7-trimethyl-4-(3-methylphenyl)-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one is CC[C@@]1(c2ccccc2)C2=C(CC(C)(Cn3nc4c(c3F)[C@@](C)(c3cccc(C)c3)C3=C(CC(C)(C)CC3=O)N4)CC2=O)Nc2[nH]ncc21.
What is the InChIKey of (4S)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-3-fluoro-4,7,7-trimethyl-4-(3-methylphenyl)-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one?
The InChIKey is USXKUBKDHKRZOZ-MIXXVGDRSA-N. The full InChI is InChI=1S/C40H43FN6O2/c1-7-40(24-13-9-8-10-14-24)26-21-42-45-35(26)43-28-18-38(5,20-30(49)32(28)40)22-47-34(41)33-36(46-47)44-27-17-37(3,4)19-29(48)31(27)39(33,6)25-15-11-12-23(2)16-25/h8-16,21H,7,17-20,22H2,1-6H3,(H,44,46)(H2,42,43,45)/t38?,39-,40-/m0/s1.
What are the key properties of (4S)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-3-fluoro-4,7,7-trimethyl-4-(3-methylphenyl)-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one?
(4S)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-3-fluoro-4,7,7-trimethyl-4-(3-methylphenyl)-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one has a molecular weight of 658.82 g/mol, XLogP of 7.87, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[[(4S)-4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-3-fluoro-4,7,7-trimethyl-4-(3-methylphenyl)-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 139296198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).