(8S,8aR)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol

C22H26N6O — CID 56951908

IUPAC(8S,8aR)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
SMILESCC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccncc3)[C@H]2C1.CCO
InChIInChI=1S/C20H20N6.C2H6O/c1-13(2)26-8-5-15-16(9-21)19(24)20(11-22,12-23)18(17(15)10-26)14-3-6-25-7-4-14;1-2-3/h3-7,13,17-18H,8,10,24H2,1-2H3;3H,2H2,1H3/t17-,18+;/m0./s1
InChIKeyOUIASGUSYBUELA-CJRXIRLBSA-N
MW390.49 g/mol
LogP2.21
Rot. Bonds2

About (8S,8aR)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol

(8S,8aR)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol (PubChem CID 56951908) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is (8S,8aR)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol.

Molecular Properties

Compound Name(8S,8aR)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
PubChem CID56951908
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name(8S,8aR)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
SMILESCC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccncc3)[C@H]2C1.CCO
InChIInChI=1S/C20H20N6.C2H6O/c1-13(2)26-8-5-15-16(9-21)19(24)20(11-22,12-23)18(17(15)10-26)14-3-6-25-7-4-14;1-2-3/h3-7,13,17-18H,8,10,24H2,1-2H3;3H,2H2,1H3/t17-,18+;/m0./s1
InChIKeyOUIASGUSYBUELA-CJRXIRLBSA-N
XLogP2.21
TPSA133.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol?
The IUPAC name of (8S,8aR)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol (CID 56951908) is (8S,8aR)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol.
What is the SMILES notation for (8S,8aR)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol?
The canonical SMILES for (8S,8aR)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol is CC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccncc3)[C@H]2C1.CCO.
What is the InChIKey of (8S,8aR)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol?
The InChIKey is OUIASGUSYBUELA-CJRXIRLBSA-N. The full InChI is InChI=1S/C20H20N6.C2H6O/c1-13(2)26-8-5-15-16(9-21)19(24)20(11-22,12-23)18(17(15)10-26)14-3-6-25-7-4-14;1-2-3/h3-7,13,17-18H,8,10,24H2,1-2H3;3H,2H2,1H3/t17-,18+;/m0./s1.
What are the key properties of (8S,8aR)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol?
(8S,8aR)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol has a molecular weight of 390.49 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol is sourced from PubChem (CID 56951908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).