(4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(oxan-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione

C19H23N3O6 — CID 97267025

IUPAC(4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(oxan-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCOc1cc([C@H]2CC(=O)Nc3c2c(=O)[nH]n3C2CCOCC2)cc(OC)c1O
InChIInChI=1S/C19H23N3O6/c1-26-13-7-10(8-14(27-2)17(13)24)12-9-15(23)20-18-16(12)19(25)21-22(18)11-3-5-28-6-4-11/h7-8,11-12,24H,3-6,9H2,1-2H3,(H,20,23)(H,21,25)/t12-/m1/s1
InChIKeyIHYRVHYVWPLLMX-GFCCVEGCSA-N
MW389.41 g/mol
LogP1.72
Rot. Bonds4

About (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(oxan-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione

(4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(oxan-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (PubChem CID 97267025) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(oxan-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.

Molecular Properties

Compound Name(4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(oxan-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
PubChem CID97267025
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Name(4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(oxan-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCOc1cc([C@H]2CC(=O)Nc3c2c(=O)[nH]n3C2CCOCC2)cc(OC)c1O
InChIInChI=1S/C19H23N3O6/c1-26-13-7-10(8-14(27-2)17(13)24)12-9-15(23)20-18-16(12)19(25)21-22(18)11-3-5-28-6-4-11/h7-8,11-12,24H,3-6,9H2,1-2H3,(H,20,23)(H,21,25)/t12-/m1/s1
InChIKeyIHYRVHYVWPLLMX-GFCCVEGCSA-N
XLogP1.72
TPSA114.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(oxan-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The IUPAC name of (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(oxan-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (CID 97267025) is (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(oxan-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.
What is the SMILES notation for (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(oxan-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The canonical SMILES for (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(oxan-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is COc1cc([C@H]2CC(=O)Nc3c2c(=O)[nH]n3C2CCOCC2)cc(OC)c1O.
What is the InChIKey of (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(oxan-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The InChIKey is IHYRVHYVWPLLMX-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H23N3O6/c1-26-13-7-10(8-14(27-2)17(13)24)12-9-15(23)20-18-16(12)19(25)21-22(18)11-3-5-28-6-4-11/h7-8,11-12,24H,3-6,9H2,1-2H3,(H,20,23)(H,21,25)/t12-/m1/s1.
What are the key properties of (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(oxan-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
(4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(oxan-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione has a molecular weight of 389.41 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(oxan-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is sourced from PubChem (CID 97267025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).