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

C23H19N3O4 — CID 2013737

IUPAC(4S,4aR)-4-(1,3-benzodioxol-5-yl)-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](c3ccc4c(c3)OCO4)[C@@H]12
InChIInChI=1S/C23H19N3O4/c27-16-8-4-7-15-20(16)19(13-9-10-17-18(11-13)30-12-29-17)21-22(24-15)25-26(23(21)28)14-5-2-1-3-6-14/h1-3,5-7,9-11,19-20,24-25H,4,8,12H2/t19-,20-/m1/s1
InChIKeyDQXOLSMPORCSJV-WOJBJXKFSA-N
MW401.42 g/mol
LogP3.31
Rot. Bonds2

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

(4S,4aR)-4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 2013737) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is (4S,4aR)-4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name(4S,4aR)-4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID2013737
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name(4S,4aR)-4-(1,3-benzodioxol-5-yl)-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](c3ccc4c(c3)OCO4)[C@@H]12
InChIInChI=1S/C23H19N3O4/c27-16-8-4-7-15-20(16)19(13-9-10-17-18(11-13)30-12-29-17)21-22(24-15)25-26(23(21)28)14-5-2-1-3-6-14/h1-3,5-7,9-11,19-20,24-25H,4,8,12H2/t19-,20-/m1/s1
InChIKeyDQXOLSMPORCSJV-WOJBJXKFSA-N
XLogP3.31
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S,4aR)-4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione with MolForge

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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)-4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 1399325
4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-2-phenyl-4,4a,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 91897951
(4S)-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878019
methyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4740402
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
(4R,5S)-3,6-dioxo-2,4-diphenyl-1,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-5-carbonitrile
CID 7447052
(8R,9S)-8-(1,3-benzodioxol-5-yl)-4-tert-butyl-10-phenyl-2,4,5,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-11-one
CID 136892922
(5S,5aR)-5-(3-fluorophenyl)-2-methylsulfanyl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135833823
4-anilino-2-(1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-2H-pyrrol-5-one
CID 73438685
(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 11256278
3-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1H-1,2,4-triazol-5-one
CID 166452097

Frequently Asked Questions

What is the IUPAC name of (4S,4aR)-4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of (4S,4aR)-4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (CID 2013737) is (4S,4aR)-4-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for (4S,4aR)-4-(1,3-benzodioxol-5-yl)-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](c3ccc4c(c3)OCO4)[C@@H]12.
What is the InChIKey of (4S,4aR)-4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is DQXOLSMPORCSJV-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H19N3O4/c27-16-8-4-7-15-20(16)19(13-9-10-17-18(11-13)30-12-29-17)21-22(24-15)25-26(23(21)28)14-5-2-1-3-6-14/h1-3,5-7,9-11,19-20,24-25H,4,8,12H2/t19-,20-/m1/s1.
What are the key properties of (4S,4aR)-4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
(4S,4aR)-4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 401.42 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR)-4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 2013737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).