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

C21H27N3O5 — CID 95389236

IUPAC(4R)-1-cycloheptyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCOc1cc([C@H]2CC(=O)Nc3c2c(=O)[nH]n3C2CCCCCC2)cc(OC)c1O
InChIInChI=1S/C21H27N3O5/c1-28-15-9-12(10-16(29-2)19(15)26)14-11-17(25)22-20-18(14)21(27)23-24(20)13-7-5-3-4-6-8-13/h9-10,13-14,26H,3-8,11H2,1-2H3,(H,22,25)(H,23,27)/t14-/m1/s1
InChIKeyAKCKRVHGOGQYBF-CQSZACIVSA-N
MW401.46 g/mol
LogP3.27
Rot. Bonds4

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

(4R)-1-cycloheptyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (PubChem CID 95389236) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is (4R)-1-cycloheptyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.

Molecular Properties

Compound Name(4R)-1-cycloheptyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
PubChem CID95389236
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name(4R)-1-cycloheptyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCOc1cc([C@H]2CC(=O)Nc3c2c(=O)[nH]n3C2CCCCCC2)cc(OC)c1O
InChIInChI=1S/C21H27N3O5/c1-28-15-9-12(10-16(29-2)19(15)26)14-11-17(25)22-20-18(14)21(27)23-24(20)13-7-5-3-4-6-8-13/h9-10,13-14,26H,3-8,11H2,1-2H3,(H,22,25)(H,23,27)/t14-/m1/s1
InChIKeyAKCKRVHGOGQYBF-CQSZACIVSA-N
XLogP3.27
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4R)-1-cycloheptyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-1-cycloheptyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The IUPAC name of (4R)-1-cycloheptyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (CID 95389236) is (4R)-1-cycloheptyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.
What is the SMILES notation for (4R)-1-cycloheptyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The canonical SMILES for (4R)-1-cycloheptyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is COc1cc([C@H]2CC(=O)Nc3c2c(=O)[nH]n3C2CCCCCC2)cc(OC)c1O.
What is the InChIKey of (4R)-1-cycloheptyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The InChIKey is AKCKRVHGOGQYBF-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-28-15-9-12(10-16(29-2)19(15)26)14-11-17(25)22-20-18(14)21(27)23-24(20)13-7-5-3-4-6-8-13/h9-10,13-14,26H,3-8,11H2,1-2H3,(H,22,25)(H,23,27)/t14-/m1/s1.
What are the key properties of (4R)-1-cycloheptyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
(4R)-1-cycloheptyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione has a molecular weight of 401.46 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-cycloheptyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is sourced from PubChem (CID 95389236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).