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

C23H19N3O4 — CID 663842

IUPAC4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESO=C1CCCC2=C1C(c1ccc3c(c1)OCO3)c1c([nH]n(-c3ccccc3)c1=O)N2
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/h1-3,5-6,9-11,19,24-25H,4,7-8,12H2
InChIKeyOGIFWKMHCSQLGM-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.46
Rot. Bonds2

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

4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 663842) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID663842
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESO=C1CCCC2=C1C(c1ccc3c(c1)OCO3)c1c([nH]n(-c3ccccc3)c1=O)N2
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/h1-3,5-6,9-11,19,24-25H,4,7-8,12H2
InChIKeyOGIFWKMHCSQLGM-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzodioxol-5-yl)-3-hydroxy-7,7-dimethyl-2-phenyl-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one
CID 2956882
4-[(3,4-dimethoxyphenyl)(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-phenyl-1H-pyrazol-5-ol
CID 3118982
Methyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate
CID 3244690
4-(4-hydroxy-3-methoxyphenyl)-2-phenyl-4,7,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5(2H,6H)-dione
CID 4561434
4,4'-[(4-ethoxy-3-methoxyphenyl)methanediyl]bis(3-methyl-1-phenyl-1H-pyrazol-5-ol)
CID 15991185
(R)-N-(4-(5-(benzo[d][1,3]dioxol-5-yl)-3-oxocyclohex-1-enyl)phenyl)acetamide
CID 42628193
4-(1,3-Benzodioxol-5-YL)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide
CID 2903050
3-hydroxy-2-phenyl-4-(3,4,5-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one
CID 3263632
(4-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-methyl-5-oxo(3-1,4,6,7,8-pentahydroqui nolyl))-N-(2-methoxyphenyl)carboxamide
CID 649616
4-(1,3-benzodioxol-5-yl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2900111
4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide
CID 2948983
4-(3-hydroxy-5-oxo-2-phenyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-4-yl)-2-methoxyphenyl acetate
CID 2957993

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (CID 663842) is 4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is O=C1CCCC2=C1C(c1ccc3c(c1)OCO3)c1c([nH]n(-c3ccccc3)c1=O)N2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is OGIFWKMHCSQLGM-UHFFFAOYSA-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/h1-3,5-6,9-11,19,24-25H,4,7-8,12H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 401.42 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 663842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).