3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanenitrile

C22H23N3O4 — CID 87908374

IUPAC3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanenitrile
SMILESCOc1ccc(C(CC#N)C2C(=O)c3cnccc3[NH+]2[O-])cc1OC1CCCC1
InChIInChI=1S/C22H23N3O4/c1-28-19-7-6-14(12-20(19)29-15-4-2-3-5-15)16(8-10-23)21-22(26)17-13-24-11-9-18(17)25(21)27/h6-7,9,11-13,15-16,21,25H,2-5,8H2,1H3
InChIKeyGVTIDCXAOHHDBO-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.69
Rot. Bonds6

About 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanenitrile

3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanenitrile (PubChem CID 87908374) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanenitrile
PubChem CID87908374
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanenitrile
SMILESCOc1ccc(C(CC#N)C2C(=O)c3cnccc3[NH+]2[O-])cc1OC1CCCC1
InChIInChI=1S/C22H23N3O4/c1-28-19-7-6-14(12-20(19)29-15-4-2-3-5-15)16(8-10-23)21-22(26)17-13-24-11-9-18(17)25(21)27/h6-7,9,11-13,15-16,21,25H,2-5,8H2,1H3
InChIKeyGVTIDCXAOHHDBO-UHFFFAOYSA-N
XLogP2.69
TPSA99.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanenitrile with MolForge

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Related Compounds

3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanamide
CID 87908370
3-(4-cyclohexyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanenitrile
CID 87908391
2-(3-cyclopentyloxy-4-methoxyphenyl)acetonitrile;hydrochloride
CID 172691211
3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylpropanenitrile
CID 70064225
2-(3-cyclopentyloxy-4-methoxyphenyl)-3-hydroxy-3-methylpyrrolo[3,4-c]pyridin-1-one
CID 54352938
4-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[4-(methoxymethyl)phenyl]ethyl]pyridine
CID 54365893
2-(3-cyclohexyloxy-4-methoxyphenyl)-3-methyl-3H-pyrrolo[3,4-c]pyridin-1-one
CID 67670844
2-(3-cyclobutyloxy-4-methoxyphenyl)propanoic acid
CID 117378818
1-[(4-amino-3-pyridinyl)methyl]-4-(3-cyclopentyloxy-4-methoxyphenyl)imidazolidin-2-one
CID 54286570
3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
CID 43334430
3-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4-pyridin-4-ylbutanoic acid
CID 67654163
2-[4-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]ethanol
CID 70066578

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanenitrile?
The IUPAC name of 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanenitrile (CID 87908374) is 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanenitrile.
What is the SMILES notation for 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanenitrile?
The canonical SMILES for 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanenitrile is COc1ccc(C(CC#N)C2C(=O)c3cnccc3[NH+]2[O-])cc1OC1CCCC1.
What is the InChIKey of 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanenitrile?
The InChIKey is GVTIDCXAOHHDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-28-19-7-6-14(12-20(19)29-15-4-2-3-5-15)16(8-10-23)21-22(26)17-13-24-11-9-18(17)25(21)27/h6-7,9,11-13,15-16,21,25H,2-5,8H2,1H3.
What are the key properties of 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanenitrile?
3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanenitrile has a molecular weight of 393.44 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanenitrile is sourced from PubChem (CID 87908374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).