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

C21H27N3O3 — CID 95389280

IUPAC(4R)-1-cyclooctyl-4-(2-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCOc1ccccc1[C@H]1CC(=O)Nc2c1c(=O)[nH]n2C1CCCCCCC1
InChIInChI=1S/C21H27N3O3/c1-27-17-12-8-7-11-15(17)16-13-18(25)22-20-19(16)21(26)23-24(20)14-9-5-3-2-4-6-10-14/h7-8,11-12,14,16H,2-6,9-10,13H2,1H3,(H,22,25)(H,23,26)/t16-/m1/s1
InChIKeyBQPJGIHYLTZJLE-MRXNPFEDSA-N
MW369.47 g/mol
LogP3.94
Rot. Bonds3

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

(4R)-1-cyclooctyl-4-(2-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (PubChem CID 95389280) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (4R)-1-cyclooctyl-4-(2-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.

Molecular Properties

Compound Name(4R)-1-cyclooctyl-4-(2-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
PubChem CID95389280
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(4R)-1-cyclooctyl-4-(2-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCOc1ccccc1[C@H]1CC(=O)Nc2c1c(=O)[nH]n2C1CCCCCCC1
InChIInChI=1S/C21H27N3O3/c1-27-17-12-8-7-11-15(17)16-13-18(25)22-20-19(16)21(26)23-24(20)14-9-5-3-2-4-6-10-14/h7-8,11-12,14,16H,2-6,9-10,13H2,1H3,(H,22,25)(H,23,26)/t16-/m1/s1
InChIKeyBQPJGIHYLTZJLE-MRXNPFEDSA-N
XLogP3.94
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-cyclooctyl-4-(2-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The IUPAC name of (4R)-1-cyclooctyl-4-(2-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (CID 95389280) is (4R)-1-cyclooctyl-4-(2-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.
What is the SMILES notation for (4R)-1-cyclooctyl-4-(2-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The canonical SMILES for (4R)-1-cyclooctyl-4-(2-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is COc1ccccc1[C@H]1CC(=O)Nc2c1c(=O)[nH]n2C1CCCCCCC1.
What is the InChIKey of (4R)-1-cyclooctyl-4-(2-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The InChIKey is BQPJGIHYLTZJLE-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-27-17-12-8-7-11-15(17)16-13-18(25)22-20-19(16)21(26)23-24(20)14-9-5-3-2-4-6-10-14/h7-8,11-12,14,16H,2-6,9-10,13H2,1H3,(H,22,25)(H,23,26)/t16-/m1/s1.
What are the key properties of (4R)-1-cyclooctyl-4-(2-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
(4R)-1-cyclooctyl-4-(2-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione has a molecular weight of 369.47 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-cyclooctyl-4-(2-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is sourced from PubChem (CID 95389280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).