3-(5-amino-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(3,4-dimethoxyphenyl)propanenitrile

C19H23N3O4 — CID 54177933

IUPAC3-(5-amino-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(3,4-dimethoxyphenyl)propanenitrile
SMILESCOc1ccc(C(CC#N)n2c(O)c3c(c2O)CC(N)CC3)cc1OC
InChIInChI=1S/C19H23N3O4/c1-25-16-6-3-11(9-17(16)26-2)15(7-8-20)22-18(23)13-5-4-12(21)10-14(13)19(22)24/h3,6,9,12,15,23-24H,4-5,7,10,21H2,1-2H3
InChIKeyOZTDOKSDEVEZMS-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.24
Rot. Bonds5

About 3-(5-amino-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(3,4-dimethoxyphenyl)propanenitrile

3-(5-amino-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(3,4-dimethoxyphenyl)propanenitrile (PubChem CID 54177933) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-(5-amino-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(3,4-dimethoxyphenyl)propanenitrile.

Molecular Properties

Compound Name3-(5-amino-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(3,4-dimethoxyphenyl)propanenitrile
PubChem CID54177933
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name3-(5-amino-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(3,4-dimethoxyphenyl)propanenitrile
SMILESCOc1ccc(C(CC#N)n2c(O)c3c(c2O)CC(N)CC3)cc1OC
InChIInChI=1S/C19H23N3O4/c1-25-16-6-3-11(9-17(16)26-2)15(7-8-20)22-18(23)13-5-4-12(21)10-14(13)19(22)24/h3,6,9,12,15,23-24H,4-5,7,10,21H2,1-2H3
InChIKeyOZTDOKSDEVEZMS-UHFFFAOYSA-N
XLogP2.24
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(2,5-Dihydroxypyrrol-1-yl)methyl]-3,4-diethoxy-2-fluorobenzonitrile
CID 90886288
2-(4-Hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3,5-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile
CID 11281099
Methyl 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(3,4-dimethoxyphenyl)propanoate
CID 53640515
Ethyl 3-(5-amino-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(3,4-dimethoxyphenyl)propanoate
CID 53668042
Methyl 3-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-3-(3,4-dimethoxyphenyl)propanoate
CID 53722516
3-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)-3-(3,4-dimethoxyphenyl)propanamide
CID 53814223
3-(3-Ethoxy-4-methoxyphenyl)-3-(1-hydroxyisoindol-2-yl)propanenitrile
CID 53937042
6,7-Dimethoxy-2,9-dimethyl-4,5-dihydrobenzo[e]isoindole-1,3-diol
CID 54034872
3-(3,4-Dimethoxyphenyl)-3-(1-hydroxyisoindol-2-yl)propanenitrile
CID 54232611
2-[1-(3-Ethoxy-4-methoxyphenyl)propyl]-4,5-dihydroisoindole-1,3-diol
CID 54462046
6,7-Dimethoxy-9-methyl-2-prop-2-enyl-4,5-dihydrobenzo[e]isoindole-1,3-diol
CID 56988315
2-Ethyl-6,7-dimethoxy-9-methyl-4,5-dihydrobenzo[e]isoindole-1,3-diol
CID 57042463

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(3,4-dimethoxyphenyl)propanenitrile?
The IUPAC name of 3-(5-amino-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(3,4-dimethoxyphenyl)propanenitrile (CID 54177933) is 3-(5-amino-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(3,4-dimethoxyphenyl)propanenitrile.
What is the SMILES notation for 3-(5-amino-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(3,4-dimethoxyphenyl)propanenitrile?
The canonical SMILES for 3-(5-amino-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(3,4-dimethoxyphenyl)propanenitrile is COc1ccc(C(CC#N)n2c(O)c3c(c2O)CC(N)CC3)cc1OC.
What is the InChIKey of 3-(5-amino-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(3,4-dimethoxyphenyl)propanenitrile?
The InChIKey is OZTDOKSDEVEZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-25-16-6-3-11(9-17(16)26-2)15(7-8-20)22-18(23)13-5-4-12(21)10-14(13)19(22)24/h3,6,9,12,15,23-24H,4-5,7,10,21H2,1-2H3.
What are the key properties of 3-(5-amino-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(3,4-dimethoxyphenyl)propanenitrile?
3-(5-amino-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(3,4-dimethoxyphenyl)propanenitrile has a molecular weight of 357.41 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(3,4-dimethoxyphenyl)propanenitrile is sourced from PubChem (CID 54177933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).