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

C22H18ClN3O2 — CID 2208426

IUPAC(4S,4aR)-4-(4-chlorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESO=C1CCC=C2Nc3[nH]n(-c4ccccc4)c(=O)c3[C@H](c3ccc(Cl)cc3)[C@@H]12
InChIInChI=1S/C22H18ClN3O2/c23-14-11-9-13(10-12-14)18-19-16(7-4-8-17(19)27)24-21-20(18)22(28)26(25-21)15-5-2-1-3-6-15/h1-3,5-7,9-12,18-19,24-25H,4,8H2/t18-,19-/m1/s1
InChIKeyMIEKLSXTWAYPJH-RTBURBONSA-N
MW391.86 g/mol
LogP4.24
Rot. Bonds2

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

(4S,4aR)-4-(4-chlorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 2208426) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is (4S,4aR)-4-(4-chlorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name(4S,4aR)-4-(4-chlorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID2208426
Molecular FormulaC22H18ClN3O2
Molecular Weight391.86 g/mol
Exact Mass391.11
IUPAC Name(4S,4aR)-4-(4-chlorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESO=C1CCC=C2Nc3[nH]n(-c4ccccc4)c(=O)c3[C@H](c3ccc(Cl)cc3)[C@@H]12
InChIInChI=1S/C22H18ClN3O2/c23-14-11-9-13(10-12-14)18-19-16(7-4-8-17(19)27)24-21-20(18)22(28)26(25-21)15-5-2-1-3-6-15/h1-3,5-7,9-12,18-19,24-25H,4,8H2/t18-,19-/m1/s1
InChIKeyMIEKLSXTWAYPJH-RTBURBONSA-N
XLogP4.24
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,4aS)-4-(2-chloro-6-fluorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 2027477
(4R,5S)-3,6-dioxo-2,4-diphenyl-1,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-5-carbonitrile
CID 7447052
4-(4-chlorophenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 71950262
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-ethylphenyl)-2-phenyl-1,4,4a,6,7,8-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 90798525
4-[(5S,5aR)-2-benzylsulfanyl-4,6-dioxo-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile
CID 135748907
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
7,7-dimethyl-2,4-diphenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 17121928
(4S)-4-(2-chlorophenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 40632245
(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

Frequently Asked Questions

What is the IUPAC name of (4S,4aR)-4-(4-chlorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of (4S,4aR)-4-(4-chlorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (CID 2208426) is (4S,4aR)-4-(4-chlorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for (4S,4aR)-4-(4-chlorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for (4S,4aR)-4-(4-chlorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is O=C1CCC=C2Nc3[nH]n(-c4ccccc4)c(=O)c3[C@H](c3ccc(Cl)cc3)[C@@H]12.
What is the InChIKey of (4S,4aR)-4-(4-chlorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is MIEKLSXTWAYPJH-RTBURBONSA-N. The full InChI is InChI=1S/C22H18ClN3O2/c23-14-11-9-13(10-12-14)18-19-16(7-4-8-17(19)27)24-21-20(18)22(28)26(25-21)15-5-2-1-3-6-15/h1-3,5-7,9-12,18-19,24-25H,4,8H2/t18-,19-/m1/s1.
What are the key properties of (4S,4aR)-4-(4-chlorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
(4S,4aR)-4-(4-chlorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 391.86 g/mol, XLogP of 4.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR)-4-(4-chlorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 2208426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).