(4S)-3-(4-methoxyphenyl)-7,7-dimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

C25H25N3O2 — CID 136750801

IUPAC(4S)-3-(4-methoxyphenyl)-7,7-dimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCOc1ccc(-c2[nH]nc3c2[C@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N3)cc1
InChIInChI=1S/C25H25N3O2/c1-25(2)13-18-21(19(29)14-25)20(15-7-5-4-6-8-15)22-23(27-28-24(22)26-18)16-9-11-17(30-3)12-10-16/h4-12,20H,13-14H2,1-3H3,(H2,26,27,28)/t20-/m1/s1
InChIKeyJVBXMEFEVUHBQV-HXUWFJFHSA-N
MW399.49 g/mol
LogP5.29
Rot. Bonds3

About (4S)-3-(4-methoxyphenyl)-7,7-dimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

(4S)-3-(4-methoxyphenyl)-7,7-dimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (PubChem CID 136750801) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is (4S)-3-(4-methoxyphenyl)-7,7-dimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4S)-3-(4-methoxyphenyl)-7,7-dimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
PubChem CID136750801
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name(4S)-3-(4-methoxyphenyl)-7,7-dimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCOc1ccc(-c2[nH]nc3c2[C@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N3)cc1
InChIInChI=1S/C25H25N3O2/c1-25(2)13-18-21(19(29)14-25)20(15-7-5-4-6-8-15)22-23(27-28-24(22)26-18)16-9-11-17(30-3)12-10-16/h4-12,20H,13-14H2,1-3H3,(H2,26,27,28)/t20-/m1/s1
InChIKeyJVBXMEFEVUHBQV-HXUWFJFHSA-N
XLogP5.29
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7,7-dimethyl-3,4-diphenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135833484
(4S)-7,7-dimethyl-3-(4-nitrophenyl)-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136864981
(4R)-4-(2-methoxyphenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136829561
(4R)-4-(3-bromophenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136750804
3-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135833491
(4S)-7,7-dimethyl-3-(4-methylphenyl)-4-(4-nitrophenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136878482
(4R)-7,7-dimethyl-3-(4-methylphenyl)-4-thiophen-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136833710
5-(4-methoxyphenyl)-2,8,8-trimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135658019
(5S)-2-amino-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135745619
4-(4-methylphenyl)-3-phenyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one
CID 135833495
4-(2-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;4-(3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;3,7,7-trimethyl-4-(2-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;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 165057254
(4S)-4-(4-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 1474563

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(4-methoxyphenyl)-7,7-dimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of (4S)-3-(4-methoxyphenyl)-7,7-dimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (CID 136750801) is (4S)-3-(4-methoxyphenyl)-7,7-dimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for (4S)-3-(4-methoxyphenyl)-7,7-dimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for (4S)-3-(4-methoxyphenyl)-7,7-dimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is COc1ccc(-c2[nH]nc3c2[C@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N3)cc1.
What is the InChIKey of (4S)-3-(4-methoxyphenyl)-7,7-dimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The InChIKey is JVBXMEFEVUHBQV-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-25(2)13-18-21(19(29)14-25)20(15-7-5-4-6-8-15)22-23(27-28-24(22)26-18)16-9-11-17(30-3)12-10-16/h4-12,20H,13-14H2,1-3H3,(H2,26,27,28)/t20-/m1/s1.
What are the key properties of (4S)-3-(4-methoxyphenyl)-7,7-dimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
(4S)-3-(4-methoxyphenyl)-7,7-dimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one has a molecular weight of 399.49 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(4-methoxyphenyl)-7,7-dimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 136750801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).