4-(3,4-dimethoxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione

C22H21N3O4S — CID 71950230

IUPAC4-(3,4-dimethoxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESCOc1ccc(C2C3=C(CC(c4cccs4)CC3=O)Nc3[nH][nH]c(=O)c32)cc1OC
InChIInChI=1S/C22H21N3O4S/c1-28-15-6-5-11(10-16(15)29-2)18-19-13(23-21-20(18)22(27)25-24-21)8-12(9-14(19)26)17-4-3-7-30-17/h3-7,10,12,18H,8-9H2,1-2H3,(H3,23,24,25,27)
InChIKeyCBVRYVMPFJTPFE-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.74
Rot. Bonds4

About 4-(3,4-dimethoxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione

4-(3,4-dimethoxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 71950230) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID71950230
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name4-(3,4-dimethoxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESCOc1ccc(C2C3=C(CC(c4cccs4)CC3=O)Nc3[nH][nH]c(=O)c32)cc1OC
InChIInChI=1S/C22H21N3O4S/c1-28-15-6-5-11(10-16(15)29-2)18-19-13(23-21-20(18)22(27)25-24-21)8-12(9-14(19)26)17-4-3-7-30-17/h3-7,10,12,18H,8-9H2,1-2H3,(H3,23,24,25,27)
InChIKeyCBVRYVMPFJTPFE-UHFFFAOYSA-N
XLogP3.74
TPSA96.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-hydroxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950242
4-(3-chlorophenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950244
7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950118
4-(3-methylthiophen-2-yl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950255
(4S)-4-(3,4-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878187
(4S,7R)-4-(3-hydroxy-4-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 28630153
(6R,9R)-6-(3,4-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140494
(4R,7S)-7-(3,4-dimethoxyphenyl)-4-(5-methylfuran-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27881758
7-(3,4-dimethoxyphenyl)-4-[2-(trifluoromethyl)phenyl]-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950152
cyclopentyl (4R,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1347466
4-pyridin-4-yl-7-(3,4,5-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950080
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7443676

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (CID 71950230) is 4-(3,4-dimethoxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is COc1ccc(C2C3=C(CC(c4cccs4)CC3=O)Nc3[nH][nH]c(=O)c32)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is CBVRYVMPFJTPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-28-15-6-5-11(10-16(15)29-2)18-19-13(23-21-20(18)22(27)25-24-21)8-12(9-14(19)26)17-4-3-7-30-17/h3-7,10,12,18H,8-9H2,1-2H3,(H3,23,24,25,27).
What are the key properties of 4-(3,4-dimethoxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
4-(3,4-dimethoxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 423.49 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 71950230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).