(3S,3aR,7aS)-3-(4-methoxyphenyl)-1,2,3,4,5,7a-hexahydroisoindole-3a-carbonitrile

C16H18N2O — CID 46703992

IUPAC(3S,3aR,7aS)-3-(4-methoxyphenyl)-1,2,3,4,5,7a-hexahydroisoindole-3a-carbonitrile
SMILESCOc1ccc([C@@H]2NC[C@H]3C=CCC[C@@]32C#N)cc1
InChIInChI=1S/C16H18N2O/c1-19-14-7-5-12(6-8-14)15-16(11-17)9-3-2-4-13(16)10-18-15/h2,4-8,13,15,18H,3,9-10H2,1H3/t13-,15+,16-/m1/s1
InChIKeyBVNFOJGAUOXKMF-VNQPRFMTSA-N
MW254.33 g/mol
LogP2.82
Rot. Bonds2

About (3S,3aR,7aS)-3-(4-methoxyphenyl)-1,2,3,4,5,7a-hexahydroisoindole-3a-carbonitrile

(3S,3aR,7aS)-3-(4-methoxyphenyl)-1,2,3,4,5,7a-hexahydroisoindole-3a-carbonitrile (PubChem CID 46703992) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is (3S,3aR,7aS)-3-(4-methoxyphenyl)-1,2,3,4,5,7a-hexahydroisoindole-3a-carbonitrile.

Molecular Properties

Compound Name(3S,3aR,7aS)-3-(4-methoxyphenyl)-1,2,3,4,5,7a-hexahydroisoindole-3a-carbonitrile
PubChem CID46703992
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name(3S,3aR,7aS)-3-(4-methoxyphenyl)-1,2,3,4,5,7a-hexahydroisoindole-3a-carbonitrile
SMILESCOc1ccc([C@@H]2NC[C@H]3C=CCC[C@@]32C#N)cc1
InChIInChI=1S/C16H18N2O/c1-19-14-7-5-12(6-8-14)15-16(11-17)9-3-2-4-13(16)10-18-15/h2,4-8,13,15,18H,3,9-10H2,1H3/t13-,15+,16-/m1/s1
InChIKeyBVNFOJGAUOXKMF-VNQPRFMTSA-N
XLogP2.82
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aS)-3-(4-methoxyphenyl)-1,2,3,4,5,7a-hexahydroisoindole-3a-carbonitrile?
The IUPAC name of (3S,3aR,7aS)-3-(4-methoxyphenyl)-1,2,3,4,5,7a-hexahydroisoindole-3a-carbonitrile (CID 46703992) is (3S,3aR,7aS)-3-(4-methoxyphenyl)-1,2,3,4,5,7a-hexahydroisoindole-3a-carbonitrile.
What is the SMILES notation for (3S,3aR,7aS)-3-(4-methoxyphenyl)-1,2,3,4,5,7a-hexahydroisoindole-3a-carbonitrile?
The canonical SMILES for (3S,3aR,7aS)-3-(4-methoxyphenyl)-1,2,3,4,5,7a-hexahydroisoindole-3a-carbonitrile is COc1ccc([C@@H]2NC[C@H]3C=CCC[C@@]32C#N)cc1.
What is the InChIKey of (3S,3aR,7aS)-3-(4-methoxyphenyl)-1,2,3,4,5,7a-hexahydroisoindole-3a-carbonitrile?
The InChIKey is BVNFOJGAUOXKMF-VNQPRFMTSA-N. The full InChI is InChI=1S/C16H18N2O/c1-19-14-7-5-12(6-8-14)15-16(11-17)9-3-2-4-13(16)10-18-15/h2,4-8,13,15,18H,3,9-10H2,1H3/t13-,15+,16-/m1/s1.
What are the key properties of (3S,3aR,7aS)-3-(4-methoxyphenyl)-1,2,3,4,5,7a-hexahydroisoindole-3a-carbonitrile?
(3S,3aR,7aS)-3-(4-methoxyphenyl)-1,2,3,4,5,7a-hexahydroisoindole-3a-carbonitrile has a molecular weight of 254.33 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aS)-3-(4-methoxyphenyl)-1,2,3,4,5,7a-hexahydroisoindole-3a-carbonitrile is sourced from PubChem (CID 46703992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).