(4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione

C20H23N3O5 — CID 27878466

IUPAC(4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESCOc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH][nH]c(=O)c32)cc(OC)c1O
InChIInChI=1S/C20H23N3O5/c1-20(2)7-10-15(11(24)8-20)14(16-18(21-10)22-23-19(16)26)9-5-12(27-3)17(25)13(6-9)28-4/h5-6,14,25H,7-8H2,1-4H3,(H3,21,22,23,26)/t14-/m1/s1
InChIKeyRSGKMRLTZGPSRN-CQSZACIVSA-N
MW385.42 g/mol
LogP2.63
Rot. Bonds3

About (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione

(4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 27878466) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name(4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID27878466
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name(4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESCOc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH][nH]c(=O)c32)cc(OC)c1O
InChIInChI=1S/C20H23N3O5/c1-20(2)7-10-15(11(24)8-20)14(16-18(21-10)22-23-19(16)26)9-5-12(27-3)17(25)13(6-9)28-4/h5-6,14,25H,7-8H2,1-4H3,(H3,21,22,23,26)/t14-/m1/s1
InChIKeyRSGKMRLTZGPSRN-CQSZACIVSA-N
XLogP2.63
TPSA116.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (CID 27878466) is (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH][nH]c(=O)c32)cc(OC)c1O.
What is the InChIKey of (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is RSGKMRLTZGPSRN-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-20(2)7-10-15(11(24)8-20)14(16-18(21-10)22-23-19(16)26)9-5-12(27-3)17(25)13(6-9)28-4/h5-6,14,25H,7-8H2,1-4H3,(H3,21,22,23,26)/t14-/m1/s1.
What are the key properties of (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
(4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 385.42 g/mol, XLogP of 2.63, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 27878466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).