2-[2-(2-methoxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]acetonitrile

C18H25N3O — CID 131651834

IUPAC2-[2-(2-methoxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]acetonitrile
SMILESCOCCN1CC2CN(CC#N)CCC2(c2ccccc2)C1
InChIInChI=1S/C18H25N3O/c1-22-12-11-21-14-17-13-20(10-8-19)9-7-18(17,15-21)16-5-3-2-4-6-16/h2-6,17H,7,9-15H2,1H3
InChIKeySUENDLHMGPHUAO-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.73
Rot. Bonds5

About 2-[2-(2-methoxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]acetonitrile

2-[2-(2-methoxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]acetonitrile (PubChem CID 131651834) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-[2-(2-methoxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(2-methoxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]acetonitrile
PubChem CID131651834
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name2-[2-(2-methoxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]acetonitrile
SMILESCOCCN1CC2CN(CC#N)CCC2(c2ccccc2)C1
InChIInChI=1S/C18H25N3O/c1-22-12-11-21-14-17-13-20(10-8-19)9-7-18(17,15-21)16-5-3-2-4-6-16/h2-6,17H,7,9-15H2,1H3
InChIKeySUENDLHMGPHUAO-UHFFFAOYSA-N
XLogP1.73
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]acetonitrile?
The IUPAC name of 2-[2-(2-methoxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]acetonitrile (CID 131651834) is 2-[2-(2-methoxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]acetonitrile.
What is the SMILES notation for 2-[2-(2-methoxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]acetonitrile?
The canonical SMILES for 2-[2-(2-methoxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]acetonitrile is COCCN1CC2CN(CC#N)CCC2(c2ccccc2)C1.
What is the InChIKey of 2-[2-(2-methoxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]acetonitrile?
The InChIKey is SUENDLHMGPHUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-22-12-11-21-14-17-13-20(10-8-19)9-7-18(17,15-21)16-5-3-2-4-6-16/h2-6,17H,7,9-15H2,1H3.
What are the key properties of 2-[2-(2-methoxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]acetonitrile?
2-[2-(2-methoxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]acetonitrile has a molecular weight of 299.42 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]acetonitrile is sourced from PubChem (CID 131651834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).