5-[hydroxy(pyrazin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one

C20H22N2O3 — CID 66684128

IUPAC5-[hydroxy(pyrazin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one
SMILESCOC1=C(c2c(C)cc(C)cc2C)C(=O)C(C(O)c2cnccn2)C1
InChIInChI=1S/C20H22N2O3/c1-11-7-12(2)17(13(3)8-11)18-16(25-4)9-14(20(18)24)19(23)15-10-21-5-6-22-15/h5-8,10,14,19,23H,9H2,1-4H3
InChIKeyGLVSVKPMPAQPGV-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.08
Rot. Bonds4

About 5-[hydroxy(pyrazin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one

5-[hydroxy(pyrazin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one (PubChem CID 66684128) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 5-[hydroxy(pyrazin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name5-[hydroxy(pyrazin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one
PubChem CID66684128
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name5-[hydroxy(pyrazin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one
SMILESCOC1=C(c2c(C)cc(C)cc2C)C(=O)C(C(O)c2cnccn2)C1
InChIInChI=1S/C20H22N2O3/c1-11-7-12(2)17(13(3)8-11)18-16(25-4)9-14(20(18)24)19(23)15-10-21-5-6-22-15/h5-8,10,14,19,23H,9H2,1-4H3
InChIKeyGLVSVKPMPAQPGV-UHFFFAOYSA-N
XLogP3.08
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[fluoro(pyridin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one
CID 66683022
methyl 4-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxocyclopent-3-ene-1-carboxylate
CID 156689858
tert-butyl 3-[hydroxy(pyrazin-2-yl)methyl]morpholine-4-carboxylate
CID 103554275
(4-methoxy-3-methylphenyl)-pyrazin-2-ylmethanol
CID 63969426
2-[isocyano-(2,4,6-trimethylphenyl)methyl]pyrazine
CID 18341117
N-ethyl-1-pyrazin-2-yl-2-(2,4,6-trimethylphenyl)ethanamine
CID 62549862
(2-chloro-4-methylphenyl)-pyrazin-2-ylmethanol
CID 106859248
3-methoxy-5-(oxan-4-ylmethylidene)-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one
CID 76799649
3-methoxy-1-pyrazin-2-ylpropan-1-ol
CID 62608017
tert-butyl 4-[(1S)-1-pyrazin-2-ylethoxy]piperidine-1-carboxylate
CID 97175835
tert-butyl 4-[[(1S)-1-pyrazin-2-ylethyl]amino]piperidine-1-carboxylate
CID 97175693
4-methoxy-3-(1-pyrazin-2-ylethoxy)benzoic acid
CID 117053846

Frequently Asked Questions

What is the IUPAC name of 5-[hydroxy(pyrazin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?
The IUPAC name of 5-[hydroxy(pyrazin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one (CID 66684128) is 5-[hydroxy(pyrazin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one.
What is the SMILES notation for 5-[hydroxy(pyrazin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?
The canonical SMILES for 5-[hydroxy(pyrazin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one is COC1=C(c2c(C)cc(C)cc2C)C(=O)C(C(O)c2cnccn2)C1.
What is the InChIKey of 5-[hydroxy(pyrazin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?
The InChIKey is GLVSVKPMPAQPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-11-7-12(2)17(13(3)8-11)18-16(25-4)9-14(20(18)24)19(23)15-10-21-5-6-22-15/h5-8,10,14,19,23H,9H2,1-4H3.
What are the key properties of 5-[hydroxy(pyrazin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?
5-[hydroxy(pyrazin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one has a molecular weight of 338.41 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hydroxy(pyrazin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one is sourced from PubChem (CID 66684128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).