1-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone

C16H18N2O — CID 160654560

IUPAC1-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCC2=C(C1)C(c1ccc(C)cc1)=NC2
InChIInChI=1S/C16H18N2O/c1-11-3-5-13(6-4-11)16-15-10-18(12(2)19)8-7-14(15)9-17-16/h3-6H,7-10H2,1-2H3
InChIKeyRKWLEZVIRTTYLT-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.35
Rot. Bonds1

About 1-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone

1-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone (PubChem CID 160654560) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
PubChem CID160654560
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name1-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCC2=C(C1)C(c1ccc(C)cc1)=NC2
InChIInChI=1S/C16H18N2O/c1-11-3-5-13(6-4-11)16-15-10-18(12(2)19)8-7-14(15)9-17-16/h3-6H,7-10H2,1-2H3
InChIKeyRKWLEZVIRTTYLT-UHFFFAOYSA-N
XLogP2.35
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(5-chlorothiophen-2-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
CID 162159647
N-(2-chlorophenyl)-3-phenyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 157442215
1-[2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;hydrate
CID 19883239
2-(3-chlorophenyl)-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone
CID 159128879
1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121184138
4-(4-methylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid
CID 141365416
1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)ethanone;ethane
CID 177140878
1-[4-[1-(4-methylphenyl)ethyl]piperazin-1-yl]ethanone
CID 155201573
4-cyclopropylidene-N-(4-methylphenyl)piperidine-1-carboxamide
CID 121187165
1-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 58777842
7-acetyl-N-(4-methylphenyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxamide
CID 112521061
1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 154320676

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone (CID 160654560) is 1-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone is CC(=O)N1CCC2=C(C1)C(c1ccc(C)cc1)=NC2.
What is the InChIKey of 1-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
The InChIKey is RKWLEZVIRTTYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-11-3-5-13(6-4-11)16-15-10-18(12(2)19)8-7-14(15)9-17-16/h3-6H,7-10H2,1-2H3.
What are the key properties of 1-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
1-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone has a molecular weight of 254.33 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 160654560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).