(8R,8aS)-6-amino-2-ethyl-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C21H21N5O — CID 6581266

IUPAC(8R,8aS)-6-amino-2-ethyl-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccc(OC)cc3)[C@@H]2C1
InChIInChI=1S/C21H21N5O/c1-3-26-9-8-16-17(10-22)20(25)21(12-23,13-24)19(18(16)11-26)14-4-6-15(27-2)7-5-14/h4-8,18-19H,3,9,11,25H2,1-2H3/t18-,19+/m1/s1
InChIKeyJPLYJWOJPPJXTE-MOPGFXCFSA-N
MW359.43 g/mol
LogP2.44
Rot. Bonds3

About (8R,8aS)-6-amino-2-ethyl-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

(8R,8aS)-6-amino-2-ethyl-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 6581266) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is (8R,8aS)-6-amino-2-ethyl-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aS)-6-amino-2-ethyl-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID6581266
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name(8R,8aS)-6-amino-2-ethyl-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccc(OC)cc3)[C@@H]2C1
InChIInChI=1S/C21H21N5O/c1-3-26-9-8-16-17(10-22)20(25)21(12-23,13-24)19(18(16)11-26)14-4-6-15(27-2)7-5-14/h4-8,18-19H,3,9,11,25H2,1-2H3/t18-,19+/m1/s1
InChIKeyJPLYJWOJPPJXTE-MOPGFXCFSA-N
XLogP2.44
TPSA109.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Related Compounds

(8R,8aS)-6-amino-8-(4-ethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
CID 90486046
6-amino-8-(4-tert-butylphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 3154794
6-amino-2-ethyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 3156507
(8R,8aS)-6-amino-8-(2,5-dimethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51522422
methyl 4-[(8R,8aR)-6-amino-5,7,7-tricyano-2-ethyl-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate
CID 1003386
(8S,8aS)-6-amino-2-ethyl-8-(furan-3-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51667335
(8S,8aR)-6-amino-2-ethyl-8-(3-methoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6352048
(8R,8aR)-6-amino-2-ethyl-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51403427
6-amino-2-ethyl-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 4663234
(8S,8aS)-6-amino-8-(4-chlorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51527879
(8R,8aR)-6-amino-8-(4-chlorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51403429
(8S,8aS)-6-amino-2-ethyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51522717

Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-6-amino-2-ethyl-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aS)-6-amino-2-ethyl-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 6581266) is (8R,8aS)-6-amino-2-ethyl-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aS)-6-amino-2-ethyl-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aS)-6-amino-2-ethyl-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccc(OC)cc3)[C@@H]2C1.
What is the InChIKey of (8R,8aS)-6-amino-2-ethyl-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is JPLYJWOJPPJXTE-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H21N5O/c1-3-26-9-8-16-17(10-22)20(25)21(12-23,13-24)19(18(16)11-26)14-4-6-15(27-2)7-5-14/h4-8,18-19H,3,9,11,25H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of (8R,8aS)-6-amino-2-ethyl-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8R,8aS)-6-amino-2-ethyl-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 359.43 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-6-amino-2-ethyl-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 6581266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).