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

C21H27N3O4 — CID 95388639

IUPAC(4R)-1-cyclooctyl-4-(3-hydroxy-4-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCOc1ccc([C@H]2CC(=O)Nc3c2c(=O)[nH]n3C2CCCCCCC2)cc1O
InChIInChI=1S/C21H27N3O4/c1-28-17-10-9-13(11-16(17)25)15-12-18(26)22-20-19(15)21(27)23-24(20)14-7-5-3-2-4-6-8-14/h9-11,14-15,25H,2-8,12H2,1H3,(H,22,26)(H,23,27)/t15-/m1/s1
InChIKeyLPLZYIIVIUAJMY-OAHLLOKOSA-N
MW385.46 g/mol
LogP3.65
Rot. Bonds3

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

(4R)-1-cyclooctyl-4-(3-hydroxy-4-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (PubChem CID 95388639) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (4R)-1-cyclooctyl-4-(3-hydroxy-4-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.

Molecular Properties

Compound Name(4R)-1-cyclooctyl-4-(3-hydroxy-4-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
PubChem CID95388639
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(4R)-1-cyclooctyl-4-(3-hydroxy-4-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCOc1ccc([C@H]2CC(=O)Nc3c2c(=O)[nH]n3C2CCCCCCC2)cc1O
InChIInChI=1S/C21H27N3O4/c1-28-17-10-9-13(11-16(17)25)15-12-18(26)22-20-19(15)21(27)23-24(20)14-7-5-3-2-4-6-8-14/h9-11,14-15,25H,2-8,12H2,1H3,(H,22,26)(H,23,27)/t15-/m1/s1
InChIKeyLPLZYIIVIUAJMY-OAHLLOKOSA-N
XLogP3.65
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-cyclooctyl-4-(3-hydroxy-4-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The IUPAC name of (4R)-1-cyclooctyl-4-(3-hydroxy-4-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (CID 95388639) is (4R)-1-cyclooctyl-4-(3-hydroxy-4-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.
What is the SMILES notation for (4R)-1-cyclooctyl-4-(3-hydroxy-4-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The canonical SMILES for (4R)-1-cyclooctyl-4-(3-hydroxy-4-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is COc1ccc([C@H]2CC(=O)Nc3c2c(=O)[nH]n3C2CCCCCCC2)cc1O.
What is the InChIKey of (4R)-1-cyclooctyl-4-(3-hydroxy-4-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The InChIKey is LPLZYIIVIUAJMY-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-28-17-10-9-13(11-16(17)25)15-12-18(26)22-20-19(15)21(27)23-24(20)14-7-5-3-2-4-6-8-14/h9-11,14-15,25H,2-8,12H2,1H3,(H,22,26)(H,23,27)/t15-/m1/s1.
What are the key properties of (4R)-1-cyclooctyl-4-(3-hydroxy-4-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
(4R)-1-cyclooctyl-4-(3-hydroxy-4-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione has a molecular weight of 385.46 g/mol, XLogP of 3.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-cyclooctyl-4-(3-hydroxy-4-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is sourced from PubChem (CID 95388639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).