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

C19H18N6 — CID 51691471

IUPAC(8R,8aS)-6-amino-2-ethyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
SMILESCCN1CC=C2[C@@H](C1)[C@H](c1ccncc1)C(C#N)=C(N)C2(C#N)C#N
InChIInChI=1S/C19H18N6/c1-2-25-8-5-16-15(10-25)17(13-3-6-24-7-4-13)14(9-20)18(23)19(16,11-21)12-22/h3-7,15,17H,2,8,10,23H2,1H3/t15-,17-/m1/s1
InChIKeyHJQSNRQIRXLQIX-NVXWUHKLSA-N
MW330.39 g/mol
LogP1.83
Rot. Bonds2

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

(8R,8aS)-6-amino-2-ethyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile (PubChem CID 51691471) has the molecular formula C19H18N6 and a molecular weight of 330.39 g/mol. Its IUPAC name is (8R,8aS)-6-amino-2-ethyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aS)-6-amino-2-ethyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
PubChem CID51691471
Molecular FormulaC19H18N6
Molecular Weight330.39 g/mol
Exact Mass330.16
IUPAC Name(8R,8aS)-6-amino-2-ethyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
SMILESCCN1CC=C2[C@@H](C1)[C@H](c1ccncc1)C(C#N)=C(N)C2(C#N)C#N
InChIInChI=1S/C19H18N6/c1-2-25-8-5-16-15(10-25)17(13-3-6-24-7-4-13)14(9-20)18(23)19(16,11-21)12-22/h3-7,15,17H,2,8,10,23H2,1H3/t15-,17-/m1/s1
InChIKeyHJQSNRQIRXLQIX-NVXWUHKLSA-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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-6-amino-2-ethyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
The IUPAC name of (8R,8aS)-6-amino-2-ethyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile (CID 51691471) is (8R,8aS)-6-amino-2-ethyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile.
What is the SMILES notation for (8R,8aS)-6-amino-2-ethyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
The canonical SMILES for (8R,8aS)-6-amino-2-ethyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile is CCN1CC=C2[C@@H](C1)[C@H](c1ccncc1)C(C#N)=C(N)C2(C#N)C#N.
What is the InChIKey of (8R,8aS)-6-amino-2-ethyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
The InChIKey is HJQSNRQIRXLQIX-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H18N6/c1-2-25-8-5-16-15(10-25)17(13-3-6-24-7-4-13)14(9-20)18(23)19(16,11-21)12-22/h3-7,15,17H,2,8,10,23H2,1H3/t15-,17-/m1/s1.
What are the key properties of (8R,8aS)-6-amino-2-ethyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
(8R,8aS)-6-amino-2-ethyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-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 (8R,8aS)-6-amino-2-ethyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile is sourced from PubChem (CID 51691471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).