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

C25H23N3O4 — CID 91897951

IUPAC4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-2-phenyl-4,4a,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESCC1(C)CC(=O)C2C(=Nc3[nH]n(-c4ccccc4)c(=O)c3C2c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C25H23N3O4/c1-25(2)11-16-21(17(29)12-25)20(14-8-9-18-19(10-14)32-13-31-18)22-23(26-16)27-28(24(22)30)15-6-4-3-5-7-15/h3-10,20-21,27H,11-13H2,1-2H3
InChIKeyCUKGVXMIIDWBAD-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.12
Rot. Bonds2

About 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

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 (PubChem CID 91897951) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-2-phenyl-4,4a,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID91897951
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-2-phenyl-4,4a,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESCC1(C)CC(=O)C2C(=Nc3[nH]n(-c4ccccc4)c(=O)c3C2c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C25H23N3O4/c1-25(2)11-16-21(17(29)12-25)20(14-8-9-18-19(10-14)32-13-31-18)22-23(26-16)27-28(24(22)30)15-6-4-3-5-7-15/h3-10,20-21,27H,11-13H2,1-2H3
InChIKeyCUKGVXMIIDWBAD-UHFFFAOYSA-N
XLogP4.12
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(4R)-4-(2-fluorophenyl)-7,7-dimethyl-2-phenyl-4,4a,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 6984294
(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
(6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6962550
(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
(4R)-4-(4-ethylphenyl)-2-phenyl-1,4,4a,6,7,8-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 90798525
(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-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid
CID 91310816
4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 11631043
(6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1224659
(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
(4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-3,4,6,8-tetrahydroquinolin-5-one
CID 7319878
(4aS,8aS,9aR,10aR)-9-(1,3-benzodioxol-5-yl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione
CID 92529380

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(=O)C2C(=Nc3[nH]n(-c4ccccc4)c(=O)c3C2c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 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?
The InChIKey is CUKGVXMIIDWBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-25(2)11-16-21(17(29)12-25)20(14-8-9-18-19(10-14)32-13-31-18)22-23(26-16)27-28(24(22)30)15-6-4-3-5-7-15/h3-10,20-21,27H,11-13H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 429.48 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91897951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).