(4S)-4-(3-phenoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione

C28H23N3O3 — CID 27878922

IUPAC(4S)-4-(3-phenoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESO=C1CCCC2=C1[C@H](c1cccc(Oc3ccccc3)c1)c1c([nH]n(-c3ccccc3)c1=O)N2
InChIInChI=1S/C28H23N3O3/c32-23-16-8-15-22-25(23)24(18-9-7-14-21(17-18)34-20-12-5-2-6-13-20)26-27(29-22)30-31(28(26)33)19-10-3-1-4-11-19/h1-7,9-14,17,24,29-30H,8,15-16H2/t24-/m0/s1
InChIKeyYTTZVWJKAJHGPI-DEOSSOPVSA-N
MW449.51 g/mol
LogP5.52
Rot. Bonds4

About (4S)-4-(3-phenoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione

(4S)-4-(3-phenoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 27878922) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is (4S)-4-(3-phenoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name(4S)-4-(3-phenoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID27878922
Molecular FormulaC28H23N3O3
Molecular Weight449.51 g/mol
Exact Mass449.17
IUPAC Name(4S)-4-(3-phenoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESO=C1CCCC2=C1[C@H](c1cccc(Oc3ccccc3)c1)c1c([nH]n(-c3ccccc3)c1=O)N2
InChIInChI=1S/C28H23N3O3/c32-23-16-8-15-22-25(23)24(18-9-7-14-21(17-18)34-20-12-5-2-6-13-20)26-27(29-22)30-31(28(26)33)19-10-3-1-4-11-19/h1-7,9-14,17,24,29-30H,8,15-16H2/t24-/m0/s1
InChIKeyYTTZVWJKAJHGPI-DEOSSOPVSA-N
XLogP5.52
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S)-4-(3-phenoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 4552388
(4R)-4-(3-hydroxy-4-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548624
(4R)-4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 1399325
(4S)-4-(4-hydroxy-3-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 40642442
4-(4-methylsulfanylphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 3941671
methyl 4-(3,5-dioxo-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl)benzoate
CID 2951529
4-(2-fluorophenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 4662812
2-[(4S)-3,5-dioxo-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]benzoic acid
CID 27878263
8-(3-bromo-4-fluorophenyl)-5-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 10114142
(4R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 27878353
7,7-dimethyl-2,4-diphenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 17121928
(4R)-4-(3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135904141

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-phenoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of (4S)-4-(3-phenoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (CID 27878922) is (4S)-4-(3-phenoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for (4S)-4-(3-phenoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for (4S)-4-(3-phenoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is O=C1CCCC2=C1[C@H](c1cccc(Oc3ccccc3)c1)c1c([nH]n(-c3ccccc3)c1=O)N2.
What is the InChIKey of (4S)-4-(3-phenoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is YTTZVWJKAJHGPI-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H23N3O3/c32-23-16-8-15-22-25(23)24(18-9-7-14-21(17-18)34-20-12-5-2-6-13-20)26-27(29-22)30-31(28(26)33)19-10-3-1-4-11-19/h1-7,9-14,17,24,29-30H,8,15-16H2/t24-/m0/s1.
What are the key properties of (4S)-4-(3-phenoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
(4S)-4-(3-phenoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 449.51 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-phenoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 27878922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).