N-(3-methylbutyl)-2-[6-(3-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]acetamide

C21H25N3O2 — CID 71839476

IUPACN-(3-methylbutyl)-2-[6-(3-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]acetamide
SMILESCc1cccc(N2C(=O)c3cccnc3C2CC(=O)NCCC(C)C)c1
InChIInChI=1S/C21H25N3O2/c1-14(2)9-11-22-19(25)13-18-20-17(8-5-10-23-20)21(26)24(18)16-7-4-6-15(3)12-16/h4-8,10,12,14,18H,9,11,13H2,1-3H3,(H,22,25)
InChIKeyWJGGJUGPCJTWIY-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.64
Rot. Bonds6

About N-(3-methylbutyl)-2-[6-(3-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]acetamide

N-(3-methylbutyl)-2-[6-(3-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]acetamide (PubChem CID 71839476) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-[6-(3-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]acetamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-[6-(3-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]acetamide
PubChem CID71839476
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC NameN-(3-methylbutyl)-2-[6-(3-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]acetamide
SMILESCc1cccc(N2C(=O)c3cccnc3C2CC(=O)NCCC(C)C)c1
InChIInChI=1S/C21H25N3O2/c1-14(2)9-11-22-19(25)13-18-20-17(8-5-10-23-20)21(26)24(18)16-7-4-6-15(3)12-16/h4-8,10,12,14,18H,9,11,13H2,1-3H3,(H,22,25)
InChIKeyWJGGJUGPCJTWIY-UHFFFAOYSA-N
XLogP3.64
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-[6-(3-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]acetamide?
The IUPAC name of N-(3-methylbutyl)-2-[6-(3-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]acetamide (CID 71839476) is N-(3-methylbutyl)-2-[6-(3-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]acetamide.
What is the SMILES notation for N-(3-methylbutyl)-2-[6-(3-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]acetamide?
The canonical SMILES for N-(3-methylbutyl)-2-[6-(3-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]acetamide is Cc1cccc(N2C(=O)c3cccnc3C2CC(=O)NCCC(C)C)c1.
What is the InChIKey of N-(3-methylbutyl)-2-[6-(3-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]acetamide?
The InChIKey is WJGGJUGPCJTWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-14(2)9-11-22-19(25)13-18-20-17(8-5-10-23-20)21(26)24(18)16-7-4-6-15(3)12-16/h4-8,10,12,14,18H,9,11,13H2,1-3H3,(H,22,25).
What are the key properties of N-(3-methylbutyl)-2-[6-(3-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]acetamide?
N-(3-methylbutyl)-2-[6-(3-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]acetamide has a molecular weight of 351.45 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-[6-(3-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]acetamide is sourced from PubChem (CID 71839476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).