3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one

C20H18N2O2 — CID 86271752

IUPAC3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one
SMILESCc1[nH]c(-c2ccccc2Oc2ccccc2)c2c1C(=O)NCC2
InChIInChI=1S/C20H18N2O2/c1-13-18-16(11-12-21-20(18)23)19(22-13)15-9-5-6-10-17(15)24-14-7-3-2-4-8-14/h2-10,22H,11-12H2,1H3,(H,21,23)
InChIKeyQZKKZCIZIUWXFK-UHFFFAOYSA-N
MW318.38 g/mol
LogP4.07
Rot. Bonds3

About 3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one

3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 86271752) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID86271752
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one
SMILESCc1[nH]c(-c2ccccc2Oc2ccccc2)c2c1C(=O)NCC2
InChIInChI=1S/C20H18N2O2/c1-13-18-16(11-12-21-20(18)23)19(22-13)15-9-5-6-10-17(15)24-14-7-3-2-4-8-14/h2-10,22H,11-12H2,1H3,(H,21,23)
InChIKeyQZKKZCIZIUWXFK-UHFFFAOYSA-N
XLogP4.07
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of 3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one (CID 86271752) is 3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for 3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for 3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one is Cc1[nH]c(-c2ccccc2Oc2ccccc2)c2c1C(=O)NCC2.
What is the InChIKey of 3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is QZKKZCIZIUWXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-13-18-16(11-12-21-20(18)23)19(22-13)15-9-5-6-10-17(15)24-14-7-3-2-4-8-14/h2-10,22H,11-12H2,1H3,(H,21,23).
What are the key properties of 3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one?
3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 318.38 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 86271752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).