3-[2-(2-cyclopropylethyl)-1-oxo-7H-cyclopenta[c]pyridin-4-yl]-4-methoxybenzonitrile

C21H20N2O2 — CID 161015592

IUPAC3-[2-(2-cyclopropylethyl)-1-oxo-7H-cyclopenta[c]pyridin-4-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1-c1cn(CCC2CC2)c(=O)c2c1C=CC2
InChIInChI=1S/C21H20N2O2/c1-25-20-8-7-15(12-22)11-18(20)19-13-23(10-9-14-5-6-14)21(24)17-4-2-3-16(17)19/h2-3,7-8,11,13-14H,4-6,9-10H2,1H3
InChIKeyTXRHUVRGQZVLJH-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.76
Rot. Bonds5

About 3-[2-(2-cyclopropylethyl)-1-oxo-7H-cyclopenta[c]pyridin-4-yl]-4-methoxybenzonitrile

3-[2-(2-cyclopropylethyl)-1-oxo-7H-cyclopenta[c]pyridin-4-yl]-4-methoxybenzonitrile (PubChem CID 161015592) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-[2-(2-cyclopropylethyl)-1-oxo-7H-cyclopenta[c]pyridin-4-yl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[2-(2-cyclopropylethyl)-1-oxo-7H-cyclopenta[c]pyridin-4-yl]-4-methoxybenzonitrile
PubChem CID161015592
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name3-[2-(2-cyclopropylethyl)-1-oxo-7H-cyclopenta[c]pyridin-4-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1-c1cn(CCC2CC2)c(=O)c2c1C=CC2
InChIInChI=1S/C21H20N2O2/c1-25-20-8-7-15(12-22)11-18(20)19-13-23(10-9-14-5-6-14)21(24)17-4-2-3-16(17)19/h2-3,7-8,11,13-14H,4-6,9-10H2,1H3
InChIKeyTXRHUVRGQZVLJH-UHFFFAOYSA-N
XLogP3.76
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-cyclohexyloxy-5-[(4-methoxyphenyl)methoxy]phenyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one
CID 165100828
4-(cyclobutylmethylamino)-3-methoxybenzonitrile
CID 104843580
4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 112703211
6-(5-chloro-2-methoxyphenyl)-1-cyclopropyl-2-oxopyridine-3-carbonitrile
CID 82517210
N-(4-cyano-2-methoxyphenyl)sulfamoyl chloride
CID 18766652
2-(4-aminopiperidin-1-yl)-N-(4-cyano-2-methoxyphenyl)acetamide
CID 104848882
2-methoxy-5-[(4-propylpiperidin-1-yl)methyl]benzonitrile
CID 65343978
3-(5-acetyl-2-fluorophenyl)-4-methoxybenzonitrile
CID 106951013
3-[(2-cyclopropylpropan-2-ylamino)methyl]-4-methoxybenzonitrile
CID 113428864
3-[2-(5-bromo-4-methoxy-2-oxo-1-pyridinyl)ethoxy]benzonitrile
CID 75453441
1-(4-cyano-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711463
3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-methoxybenzonitrile
CID 171971250

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyclopropylethyl)-1-oxo-7H-cyclopenta[c]pyridin-4-yl]-4-methoxybenzonitrile?
The IUPAC name of 3-[2-(2-cyclopropylethyl)-1-oxo-7H-cyclopenta[c]pyridin-4-yl]-4-methoxybenzonitrile (CID 161015592) is 3-[2-(2-cyclopropylethyl)-1-oxo-7H-cyclopenta[c]pyridin-4-yl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[2-(2-cyclopropylethyl)-1-oxo-7H-cyclopenta[c]pyridin-4-yl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[2-(2-cyclopropylethyl)-1-oxo-7H-cyclopenta[c]pyridin-4-yl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1-c1cn(CCC2CC2)c(=O)c2c1C=CC2.
What is the InChIKey of 3-[2-(2-cyclopropylethyl)-1-oxo-7H-cyclopenta[c]pyridin-4-yl]-4-methoxybenzonitrile?
The InChIKey is TXRHUVRGQZVLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-25-20-8-7-15(12-22)11-18(20)19-13-23(10-9-14-5-6-14)21(24)17-4-2-3-16(17)19/h2-3,7-8,11,13-14H,4-6,9-10H2,1H3.
What are the key properties of 3-[2-(2-cyclopropylethyl)-1-oxo-7H-cyclopenta[c]pyridin-4-yl]-4-methoxybenzonitrile?
3-[2-(2-cyclopropylethyl)-1-oxo-7H-cyclopenta[c]pyridin-4-yl]-4-methoxybenzonitrile has a molecular weight of 332.40 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyclopropylethyl)-1-oxo-7H-cyclopenta[c]pyridin-4-yl]-4-methoxybenzonitrile is sourced from PubChem (CID 161015592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).