(4S)-7-benzyl-4-ethyl-4-hydroxy-1H-pyrano[3,4-c]pyridine-3,8-dione

C17H17NO4 — CID 12000503

IUPAC(4S)-7-benzyl-4-ethyl-4-hydroxy-1H-pyrano[3,4-c]pyridine-3,8-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1ccn(Cc1ccccc1)c2=O
InChIInChI=1S/C17H17NO4/c1-2-17(21)14-8-9-18(10-12-6-4-3-5-7-12)15(19)13(14)11-22-16(17)20/h3-9,21H,2,10-11H2,1H3/t17-/m0/s1
InChIKeyXCMCFMBSJFGVAS-KRWDZBQOSA-N
MW299.33 g/mol
LogP1.55
Rot. Bonds3

About (4S)-7-benzyl-4-ethyl-4-hydroxy-1H-pyrano[3,4-c]pyridine-3,8-dione

(4S)-7-benzyl-4-ethyl-4-hydroxy-1H-pyrano[3,4-c]pyridine-3,8-dione (PubChem CID 12000503) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (4S)-7-benzyl-4-ethyl-4-hydroxy-1H-pyrano[3,4-c]pyridine-3,8-dione.

Molecular Properties

Compound Name(4S)-7-benzyl-4-ethyl-4-hydroxy-1H-pyrano[3,4-c]pyridine-3,8-dione
PubChem CID12000503
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(4S)-7-benzyl-4-ethyl-4-hydroxy-1H-pyrano[3,4-c]pyridine-3,8-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1ccn(Cc1ccccc1)c2=O
InChIInChI=1S/C17H17NO4/c1-2-17(21)14-8-9-18(10-12-6-4-3-5-7-12)15(19)13(14)11-22-16(17)20/h3-9,21H,2,10-11H2,1H3/t17-/m0/s1
InChIKeyXCMCFMBSJFGVAS-KRWDZBQOSA-N
XLogP1.55
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-7-benzyl-4-ethyl-4-hydroxy-1H-pyrano[3,4-c]pyridine-3,8-dione?
The IUPAC name of (4S)-7-benzyl-4-ethyl-4-hydroxy-1H-pyrano[3,4-c]pyridine-3,8-dione (CID 12000503) is (4S)-7-benzyl-4-ethyl-4-hydroxy-1H-pyrano[3,4-c]pyridine-3,8-dione.
What is the SMILES notation for (4S)-7-benzyl-4-ethyl-4-hydroxy-1H-pyrano[3,4-c]pyridine-3,8-dione?
The canonical SMILES for (4S)-7-benzyl-4-ethyl-4-hydroxy-1H-pyrano[3,4-c]pyridine-3,8-dione is CC[C@@]1(O)C(=O)OCc2c1ccn(Cc1ccccc1)c2=O.
What is the InChIKey of (4S)-7-benzyl-4-ethyl-4-hydroxy-1H-pyrano[3,4-c]pyridine-3,8-dione?
The InChIKey is XCMCFMBSJFGVAS-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17NO4/c1-2-17(21)14-8-9-18(10-12-6-4-3-5-7-12)15(19)13(14)11-22-16(17)20/h3-9,21H,2,10-11H2,1H3/t17-/m0/s1.
What are the key properties of (4S)-7-benzyl-4-ethyl-4-hydroxy-1H-pyrano[3,4-c]pyridine-3,8-dione?
(4S)-7-benzyl-4-ethyl-4-hydroxy-1H-pyrano[3,4-c]pyridine-3,8-dione has a molecular weight of 299.33 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-benzyl-4-ethyl-4-hydroxy-1H-pyrano[3,4-c]pyridine-3,8-dione is sourced from PubChem (CID 12000503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).