(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

C23H23N3O5 — CID 27881758

IUPAC(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
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@@H]3c2ccc(C)o2)cc1OC
InChIInChI=1S/C23H23N3O5/c1-11-4-6-17(31-11)20-19-14(24-22-21(20)23(28)26-25-22)8-13(9-15(19)27)12-5-7-16(29-2)18(10-12)30-3/h4-7,10,13,20H,8-9H2,1-3H3,(H3,24,25,26,28)/t13-,20+/m0/s1
InChIKeyOFMPRNLPVAPUSU-RNODOKPDSA-N
MW421.45 g/mol
LogP3.58
Rot. Bonds4

About (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

(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 (PubChem CID 27881758) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID27881758
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name(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
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@@H]3c2ccc(C)o2)cc1OC
InChIInChI=1S/C23H23N3O5/c1-11-4-6-17(31-11)20-19-14(24-22-21(20)23(28)26-25-22)8-13(9-15(19)27)12-5-7-16(29-2)18(10-12)30-3/h4-7,10,13,20H,8-9H2,1-3H3,(H3,24,25,26,28)/t13-,20+/m0/s1
InChIKeyOFMPRNLPVAPUSU-RNODOKPDSA-N
XLogP3.58
TPSA109.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
2-methoxyethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51422373
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
propan-2-yl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1130482
cyclopentyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1107448
propyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3141213
butyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38989994
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
7-(3,4-dimethoxyphenyl)-4-(6-nitro-1,3-benzodioxol-5-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950117
[(2S)-butan-2-yl] (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 5445866
(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
4-(4-chlorophenyl)-7-(3,4,5-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950113

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@@H]3c2ccc(C)o2)cc1OC.
What is the InChIKey of (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?
The InChIKey is OFMPRNLPVAPUSU-RNODOKPDSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-11-4-6-17(31-11)20-19-14(24-22-21(20)23(28)26-25-22)8-13(9-15(19)27)12-5-7-16(29-2)18(10-12)30-3/h4-7,10,13,20H,8-9H2,1-3H3,(H3,24,25,26,28)/t13-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 421.45 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 27881758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).