(8S,8aS)-6-amino-2-ethyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C19H18N6 — CID 51522717

IUPAC(8S,8aS)-6-amino-2-ethyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccnc3)[C@@H]2C1
InChIInChI=1S/C19H18N6/c1-2-25-7-5-14-15(8-20)18(23)19(11-21,12-22)17(16(14)10-25)13-4-3-6-24-9-13/h3-6,9,16-17H,2,7,10,23H2,1H3/t16-,17-/m1/s1
InChIKeyYKICMAHBHJDWAA-IAGOWNOFSA-N
MW330.39 g/mol
LogP1.83
Rot. Bonds2

About (8S,8aS)-6-amino-2-ethyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

(8S,8aS)-6-amino-2-ethyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 51522717) has the molecular formula C19H18N6 and a molecular weight of 330.39 g/mol. Its IUPAC name is (8S,8aS)-6-amino-2-ethyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aS)-6-amino-2-ethyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID51522717
Molecular FormulaC19H18N6
Molecular Weight330.39 g/mol
Exact Mass330.16
IUPAC Name(8S,8aS)-6-amino-2-ethyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccnc3)[C@@H]2C1
InChIInChI=1S/C19H18N6/c1-2-25-7-5-14-15(8-20)18(23)19(11-21,12-22)17(16(14)10-25)13-4-3-6-24-9-13/h3-6,9,16-17H,2,7,10,23H2,1H3/t16-,17-/m1/s1
InChIKeyYKICMAHBHJDWAA-IAGOWNOFSA-N
XLogP1.83
TPSA113.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.83
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-2-benzyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6581631
6-amino-2-propan-2-yl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 3125807
6-amino-2-ethyl-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 4663234
(8R,8aR)-6-amino-2-ethyl-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51403427
(8S,8aS)-6-amino-2-ethyl-8-(furan-3-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51667335
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,8aR)-6-amino-2-propyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 902368
(8R,8aS)-6-amino-2-ethyl-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6581266
(8S,8aR)-6-amino-2-ethyl-8-(5-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 912177
6-amino-2-ethyl-8-(5-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 2860475
(8R,8aS)-6-amino-8-(4-ethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
CID 90486046

Frequently Asked Questions

What is the IUPAC name of (8S,8aS)-6-amino-2-ethyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aS)-6-amino-2-ethyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 51522717) is (8S,8aS)-6-amino-2-ethyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aS)-6-amino-2-ethyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aS)-6-amino-2-ethyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccnc3)[C@@H]2C1.
What is the InChIKey of (8S,8aS)-6-amino-2-ethyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is YKICMAHBHJDWAA-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H18N6/c1-2-25-7-5-14-15(8-20)18(23)19(11-21,12-22)17(16(14)10-25)13-4-3-6-24-9-13/h3-6,9,16-17H,2,7,10,23H2,1H3/t16-,17-/m1/s1.
What are the key properties of (8S,8aS)-6-amino-2-ethyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8S,8aS)-6-amino-2-ethyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 330.39 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aS)-6-amino-2-ethyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 51522717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).