7-[2-(azepan-1-yl)-2-oxoethyl]-6-(3-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one

C22H25N3O2 — CID 71839473

IUPAC7-[2-(azepan-1-yl)-2-oxoethyl]-6-(3-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1cccc(N2C(=O)c3cccnc3C2CC(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H25N3O2/c1-16-8-6-9-17(14-16)25-19(21-18(22(25)27)10-7-11-23-21)15-20(26)24-12-4-2-3-5-13-24/h6-11,14,19H,2-5,12-13,15H2,1H3
InChIKeyBPDRGYKHTRCUOU-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.88
Rot. Bonds3

About 7-[2-(azepan-1-yl)-2-oxoethyl]-6-(3-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one

7-[2-(azepan-1-yl)-2-oxoethyl]-6-(3-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 71839473) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 7-[2-(azepan-1-yl)-2-oxoethyl]-6-(3-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-[2-(azepan-1-yl)-2-oxoethyl]-6-(3-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID71839473
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name7-[2-(azepan-1-yl)-2-oxoethyl]-6-(3-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1cccc(N2C(=O)c3cccnc3C2CC(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H25N3O2/c1-16-8-6-9-17(14-16)25-19(21-18(22(25)27)10-7-11-23-21)15-20(26)24-12-4-2-3-5-13-24/h6-11,14,19H,2-5,12-13,15H2,1H3
InChIKeyBPDRGYKHTRCUOU-UHFFFAOYSA-N
XLogP3.88
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-[2-(azepan-1-yl)-2-oxoethyl]-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71839582
6-(4-methylphenyl)-7-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71839530
(7R)-6-(4-methylphenyl)-7-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 95114135
N-[(4-methylphenyl)methyl]-2-[6-(3-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]acetamide
CID 71839482
N-(3-methylbutyl)-2-[6-(3-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]acetamide
CID 71839476
N-[(4-chlorophenyl)methyl]-2-[6-(3-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]acetamide
CID 71839489
2-(5-oxo-6-phenyl-7H-pyrrolo[3,4-b]pyridin-7-yl)acetic acid
CID 53213909
N-butan-2-yl-2-[6-(4-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]acetamide
CID 71839557
N-[(4-methylphenyl)methyl]-2-[6-(4-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]acetamide
CID 71839544
6-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 113201855
2-[6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-cyclohexylacetamide
CID 53201076
N-cyclohexyl-2-[6-(4-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]acetamide
CID 53201079

Frequently Asked Questions

What is the IUPAC name of 7-[2-(azepan-1-yl)-2-oxoethyl]-6-(3-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7-[2-(azepan-1-yl)-2-oxoethyl]-6-(3-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 71839473) is 7-[2-(azepan-1-yl)-2-oxoethyl]-6-(3-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-[2-(azepan-1-yl)-2-oxoethyl]-6-(3-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-[2-(azepan-1-yl)-2-oxoethyl]-6-(3-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1cccc(N2C(=O)c3cccnc3C2CC(=O)N2CCCCCC2)c1.
What is the InChIKey of 7-[2-(azepan-1-yl)-2-oxoethyl]-6-(3-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is BPDRGYKHTRCUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-16-8-6-9-17(14-16)25-19(21-18(22(25)27)10-7-11-23-21)15-20(26)24-12-4-2-3-5-13-24/h6-11,14,19H,2-5,12-13,15H2,1H3.
What are the key properties of 7-[2-(azepan-1-yl)-2-oxoethyl]-6-(3-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
7-[2-(azepan-1-yl)-2-oxoethyl]-6-(3-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 363.46 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(azepan-1-yl)-2-oxoethyl]-6-(3-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 71839473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).