4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile

C22H22N4O — CID 118078512

IUPAC4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2ncccc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C22H22N4O/c1-16-21(20(27)15-25-12-3-2-4-13-25)22-19(6-5-11-24-22)26(16)18-9-7-17(14-23)8-10-18/h5-11H,2-4,12-13,15H2,1H3
InChIKeySMVBBOFEDZDCHU-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.87
Rot. Bonds4

About 4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile

4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (PubChem CID 118078512) has the molecular formula C22H22N4O and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
PubChem CID118078512
Molecular FormulaC22H22N4O
Molecular Weight358.44 g/mol
Exact Mass358.18
IUPAC Name4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2ncccc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C22H22N4O/c1-16-21(20(27)15-25-12-3-2-4-13-25)22-19(6-5-11-24-22)26(16)18-9-7-17(14-23)8-10-18/h5-11H,2-4,12-13,15H2,1H3
InChIKeySMVBBOFEDZDCHU-UHFFFAOYSA-N
XLogP3.87
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280236
1-(4-benzoylpiperazin-1-yl)-2-[7-(2-pyridyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280253
1,3-dimethyl-5-phenyl-6-(pyridin-2-ylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 664477
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 507791
1-Phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone
CID 3122371
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
CID 5280227
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5495828
3-Cyano-1-(pyridine-3-carbonyl)-pyrrolo[1,2-a]quinoline
CID 9971844
3-Cyano-1-(pyridine-2-carbonyl)-pyrrolo[1,2-a]quinoline
CID 10424702
(2-Benzyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl)-piperazin-1-ylmethanone
CID 44158682
[2-[(2-Methylphenyl)methyl]-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone
CID 44158683
[2-[(3-Fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone
CID 44158791

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The IUPAC name of 4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (CID 118078512) is 4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The canonical SMILES for 4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is Cc1c(C(=O)CN2CCCCC2)c2ncccc2n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The InChIKey is SMVBBOFEDZDCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-16-21(20(27)15-25-12-3-2-4-13-25)22-19(6-5-11-24-22)26(16)18-9-7-17(14-23)8-10-18/h5-11H,2-4,12-13,15H2,1H3.
What are the key properties of 4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile has a molecular weight of 358.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 118078512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).