6-(2-deuterio-1-phenylethyl)-7-hydroxy-7-phenylpyrrolo[3,4-b]pyridin-5-one

C21H18N2O2 — CID 10806404

IUPAC6-(2-deuterio-1-phenylethyl)-7-hydroxy-7-phenylpyrrolo[3,4-b]pyridin-5-one
SMILES[2H]CC(c1ccccc1)N1C(=O)c2cccnc2C1(O)c1ccccc1
InChIInChI=1S/C21H18N2O2/c1-15(16-9-4-2-5-10-16)23-20(24)18-13-8-14-22-19(18)21(23,25)17-11-6-3-7-12-17/h2-15,25H,1H3/i1D
InChIKeyKZKDYJSOZCTHRL-MICDWDOJSA-N
MW331.39 g/mol
LogP3.49
Rot. Bonds4

About 6-(2-deuterio-1-phenylethyl)-7-hydroxy-7-phenylpyrrolo[3,4-b]pyridin-5-one

6-(2-deuterio-1-phenylethyl)-7-hydroxy-7-phenylpyrrolo[3,4-b]pyridin-5-one (PubChem CID 10806404) has the molecular formula C21H18N2O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 6-(2-deuterio-1-phenylethyl)-7-hydroxy-7-phenylpyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-(2-deuterio-1-phenylethyl)-7-hydroxy-7-phenylpyrrolo[3,4-b]pyridin-5-one
PubChem CID10806404
Molecular FormulaC21H18N2O2
Molecular Weight331.39 g/mol
Exact Mass331.14
IUPAC Name6-(2-deuterio-1-phenylethyl)-7-hydroxy-7-phenylpyrrolo[3,4-b]pyridin-5-one
SMILES[2H]CC(c1ccccc1)N1C(=O)c2cccnc2C1(O)c1ccccc1
InChIInChI=1S/C21H18N2O2/c1-15(16-9-4-2-5-10-16)23-20(24)18-13-8-14-22-19(18)21(23,25)17-11-6-3-7-12-17/h2-15,25H,1H3/i1D
InChIKeyKZKDYJSOZCTHRL-MICDWDOJSA-N
XLogP3.49
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-deuterio-1-phenylethyl)-7-hydroxy-7-phenylpyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-(2-deuterio-1-phenylethyl)-7-hydroxy-7-phenylpyrrolo[3,4-b]pyridin-5-one (CID 10806404) is 6-(2-deuterio-1-phenylethyl)-7-hydroxy-7-phenylpyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-(2-deuterio-1-phenylethyl)-7-hydroxy-7-phenylpyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-(2-deuterio-1-phenylethyl)-7-hydroxy-7-phenylpyrrolo[3,4-b]pyridin-5-one is [2H]CC(c1ccccc1)N1C(=O)c2cccnc2C1(O)c1ccccc1.
What is the InChIKey of 6-(2-deuterio-1-phenylethyl)-7-hydroxy-7-phenylpyrrolo[3,4-b]pyridin-5-one?
The InChIKey is KZKDYJSOZCTHRL-MICDWDOJSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-15(16-9-4-2-5-10-16)23-20(24)18-13-8-14-22-19(18)21(23,25)17-11-6-3-7-12-17/h2-15,25H,1H3/i1D.
What are the key properties of 6-(2-deuterio-1-phenylethyl)-7-hydroxy-7-phenylpyrrolo[3,4-b]pyridin-5-one?
6-(2-deuterio-1-phenylethyl)-7-hydroxy-7-phenylpyrrolo[3,4-b]pyridin-5-one has a molecular weight of 331.39 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-deuterio-1-phenylethyl)-7-hydroxy-7-phenylpyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 10806404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).