2-(3,7-dimethyl-5-oxo-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-7-yl)-7,7-diethyl-3-methyl-4-phenyl-4,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one

C39H42N6O2 — CID 136980576

IUPAC2-(3,7-dimethyl-5-oxo-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-7-yl)-7,7-diethyl-3-methyl-4-phenyl-4,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
SMILESCCC1(CC)CC(=O)C2=C(C1)Nc1nn(C3(C)CC(=O)C4=C(C3)Nc3n[nH]c(C)c3C4c3ccccc3)c(C)c1C2c1ccccc1
InChIInChI=1S/C39H42N6O2/c1-6-39(7-2)19-27-35(29(47)21-39)33(25-16-12-9-13-17-25)31-23(4)45(44-37(31)41-27)38(5)18-26-34(28(46)20-38)32(24-14-10-8-11-15-24)30-22(3)42-43-36(30)40-26/h8-17,32-33H,6-7,18-21H2,1-5H3,(H,41,44)(H2,40,42,43)
InChIKeyHACFSRFGQHPPHT-UHFFFAOYSA-N
MW626.81 g/mol
LogP7.79
Rot. Bonds5

About 2-(3,7-dimethyl-5-oxo-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-7-yl)-7,7-diethyl-3-methyl-4-phenyl-4,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one

2-(3,7-dimethyl-5-oxo-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-7-yl)-7,7-diethyl-3-methyl-4-phenyl-4,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one (PubChem CID 136980576) has the molecular formula C39H42N6O2 and a molecular weight of 626.81 g/mol. Its IUPAC name is 2-(3,7-dimethyl-5-oxo-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-7-yl)-7,7-diethyl-3-methyl-4-phenyl-4,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name2-(3,7-dimethyl-5-oxo-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-7-yl)-7,7-diethyl-3-methyl-4-phenyl-4,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
PubChem CID136980576
Molecular FormulaC39H42N6O2
Molecular Weight626.81 g/mol
Exact Mass626.34
IUPAC Name2-(3,7-dimethyl-5-oxo-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-7-yl)-7,7-diethyl-3-methyl-4-phenyl-4,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
SMILESCCC1(CC)CC(=O)C2=C(C1)Nc1nn(C3(C)CC(=O)C4=C(C3)Nc3n[nH]c(C)c3C4c3ccccc3)c(C)c1C2c1ccccc1
InChIInChI=1S/C39H42N6O2/c1-6-39(7-2)19-27-35(29(47)21-39)33(25-16-12-9-13-17-25)31-23(4)45(44-37(31)41-27)38(5)18-26-34(28(46)20-38)32(24-14-10-8-11-15-24)30-22(3)42-43-36(30)40-26/h8-17,32-33H,6-7,18-21H2,1-5H3,(H,41,44)(H2,40,42,43)
InChIKeyHACFSRFGQHPPHT-UHFFFAOYSA-N
XLogP7.79
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.81
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(3,7-dimethyl-5-oxo-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-7-yl)-7,7-diethyl-3-methyl-4-phenyl-4,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one with MolForge

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Related Compounds

3-methyl-4-phenylspiro[4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinoline-7,1'-cyclopropane]-5-one
CID 136932277
(4S)-4-(4-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 1474563
4-(3-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 2998075
7,7-dimethyl-3,4-diphenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135833484
N-[4-[(4S)-3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]phenyl]acetamide
CID 1478031
3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
CID 157464507
(4S)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135984463
(8R)-6-methyl-8-[4-[(8R)-6-methyl-10-oxo-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-8-yl]phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930189
(8S)-6-methyl-8-[4-[(8S)-6-methyl-10-oxo-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-8-yl]phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930187
(4S)-3-(4-methoxyphenyl)-7,7-dimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136750801
(8S)-8-[4-(diethylamino)phenyl]-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930165
3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 164948822

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-5-oxo-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-7-yl)-7,7-diethyl-3-methyl-4-phenyl-4,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of 2-(3,7-dimethyl-5-oxo-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-7-yl)-7,7-diethyl-3-methyl-4-phenyl-4,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one (CID 136980576) is 2-(3,7-dimethyl-5-oxo-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-7-yl)-7,7-diethyl-3-methyl-4-phenyl-4,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for 2-(3,7-dimethyl-5-oxo-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-7-yl)-7,7-diethyl-3-methyl-4-phenyl-4,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for 2-(3,7-dimethyl-5-oxo-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-7-yl)-7,7-diethyl-3-methyl-4-phenyl-4,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one is CCC1(CC)CC(=O)C2=C(C1)Nc1nn(C3(C)CC(=O)C4=C(C3)Nc3n[nH]c(C)c3C4c3ccccc3)c(C)c1C2c1ccccc1.
What is the InChIKey of 2-(3,7-dimethyl-5-oxo-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-7-yl)-7,7-diethyl-3-methyl-4-phenyl-4,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The InChIKey is HACFSRFGQHPPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N6O2/c1-6-39(7-2)19-27-35(29(47)21-39)33(25-16-12-9-13-17-25)31-23(4)45(44-37(31)41-27)38(5)18-26-34(28(46)20-38)32(24-14-10-8-11-15-24)30-22(3)42-43-36(30)40-26/h8-17,32-33H,6-7,18-21H2,1-5H3,(H,41,44)(H2,40,42,43).
What are the key properties of 2-(3,7-dimethyl-5-oxo-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-7-yl)-7,7-diethyl-3-methyl-4-phenyl-4,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one?
2-(3,7-dimethyl-5-oxo-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-7-yl)-7,7-diethyl-3-methyl-4-phenyl-4,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one has a molecular weight of 626.81 g/mol, XLogP of 7.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-5-oxo-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-7-yl)-7,7-diethyl-3-methyl-4-phenyl-4,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 136980576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).