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

C16H18N4O4 — CID 97265132

IUPAC(4R)-1-(oxan-4-yl)-4-(2-oxo-1H-pyridin-3-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESO=C1C[C@H](c2ccc[nH]c2=O)c2c(n(C3CCOCC3)[nH]c2=O)N1
InChIInChI=1S/C16H18N4O4/c21-12-8-11(10-2-1-5-17-15(10)22)13-14(18-12)20(19-16(13)23)9-3-6-24-7-4-9/h1-2,5,9,11H,3-4,6-8H2,(H,17,22)(H,18,21)(H,19,23)/t11-/m1/s1
InChIKeyJJRHLVZJTPUZRP-LLVKDONJSA-N
MW330.34 g/mol
LogP0.69
Rot. Bonds2

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

(4R)-1-(oxan-4-yl)-4-(2-oxo-1H-pyridin-3-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (PubChem CID 97265132) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is (4R)-1-(oxan-4-yl)-4-(2-oxo-1H-pyridin-3-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.

Molecular Properties

Compound Name(4R)-1-(oxan-4-yl)-4-(2-oxo-1H-pyridin-3-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
PubChem CID97265132
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name(4R)-1-(oxan-4-yl)-4-(2-oxo-1H-pyridin-3-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESO=C1C[C@H](c2ccc[nH]c2=O)c2c(n(C3CCOCC3)[nH]c2=O)N1
InChIInChI=1S/C16H18N4O4/c21-12-8-11(10-2-1-5-17-15(10)22)13-14(18-12)20(19-16(13)23)9-3-6-24-7-4-9/h1-2,5,9,11H,3-4,6-8H2,(H,17,22)(H,18,21)(H,19,23)/t11-/m1/s1
InChIKeyJJRHLVZJTPUZRP-LLVKDONJSA-N
XLogP0.69
TPSA108.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-(oxan-4-yl)-4-(2-oxo-1H-pyridin-3-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The IUPAC name of (4R)-1-(oxan-4-yl)-4-(2-oxo-1H-pyridin-3-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (CID 97265132) is (4R)-1-(oxan-4-yl)-4-(2-oxo-1H-pyridin-3-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.
What is the SMILES notation for (4R)-1-(oxan-4-yl)-4-(2-oxo-1H-pyridin-3-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The canonical SMILES for (4R)-1-(oxan-4-yl)-4-(2-oxo-1H-pyridin-3-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is O=C1C[C@H](c2ccc[nH]c2=O)c2c(n(C3CCOCC3)[nH]c2=O)N1.
What is the InChIKey of (4R)-1-(oxan-4-yl)-4-(2-oxo-1H-pyridin-3-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The InChIKey is JJRHLVZJTPUZRP-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18N4O4/c21-12-8-11(10-2-1-5-17-15(10)22)13-14(18-12)20(19-16(13)23)9-3-6-24-7-4-9/h1-2,5,9,11H,3-4,6-8H2,(H,17,22)(H,18,21)(H,19,23)/t11-/m1/s1.
What are the key properties of (4R)-1-(oxan-4-yl)-4-(2-oxo-1H-pyridin-3-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
(4R)-1-(oxan-4-yl)-4-(2-oxo-1H-pyridin-3-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione has a molecular weight of 330.34 g/mol, XLogP of 0.69, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(oxan-4-yl)-4-(2-oxo-1H-pyridin-3-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is sourced from PubChem (CID 97265132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).