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

C24H20N6 — CID 6581631

IUPAC(8R,8aS)-6-amino-2-benzyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2cccnc2)[C@@H]2CN(Cc3ccccc3)CC=C12
InChIInChI=1S/C24H20N6/c25-11-20-19-8-10-30(13-17-5-2-1-3-6-17)14-21(19)22(18-7-4-9-29-12-18)24(15-26,16-27)23(20)28/h1-9,12,21-22H,10,13-14,28H2/t21-,22+/m1/s1
InChIKeyLTNWOHXEDMUQNL-YADHBBJMSA-N
MW392.47 g/mol
LogP3.01
Rot. Bonds3

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

(8R,8aS)-6-amino-2-benzyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 6581631) has the molecular formula C24H20N6 and a molecular weight of 392.47 g/mol. Its IUPAC name is (8R,8aS)-6-amino-2-benzyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aS)-6-amino-2-benzyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID6581631
Molecular FormulaC24H20N6
Molecular Weight392.47 g/mol
Exact Mass392.17
IUPAC Name(8R,8aS)-6-amino-2-benzyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2cccnc2)[C@@H]2CN(Cc3ccccc3)CC=C12
InChIInChI=1S/C24H20N6/c25-11-20-19-8-10-30(13-17-5-2-1-3-6-17)14-21(19)22(18-7-4-9-29-12-18)24(15-26,16-27)23(20)28/h1-9,12,21-22H,10,13-14,28H2/t21-,22+/m1/s1
InChIKeyLTNWOHXEDMUQNL-YADHBBJMSA-N
XLogP3.01
TPSA113.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 53.01
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

(8S,8aS)-6-amino-2-ethyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51522717
(8R,8aS)-6-amino-2-benzyl-8-(3-chlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 93003054
6-amino-2-propan-2-yl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 3125807
(8R,8aS)-6-amino-2-benzyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 93050824
(8R,8aS)-6-amino-2-benzyl-8-naphthalen-1-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51708340
(8R,8aS)-6-amino-2-benzyl-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51651014
methyl 4-[(8S,8aR)-6-amino-2-benzyl-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate
CID 11838473
(8S,8aS)-6-amino-2-benzyl-8-(3-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1215591
6-amino-8-(4-chlorophenyl)-2-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 3816366
(8R,8aR)-6-amino-2-benzyl-8-(4-bromothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6547714
(8R,8aR)-6-amino-2-benzyl-8-(2-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6352046
(8R,8aR)-6-amino-8-pyridin-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile
CID 1089693

Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-6-amino-2-benzyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aS)-6-amino-2-benzyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 6581631) is (8R,8aS)-6-amino-2-benzyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aS)-6-amino-2-benzyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aS)-6-amino-2-benzyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)[C@@H](c2cccnc2)[C@@H]2CN(Cc3ccccc3)CC=C12.
What is the InChIKey of (8R,8aS)-6-amino-2-benzyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is LTNWOHXEDMUQNL-YADHBBJMSA-N. The full InChI is InChI=1S/C24H20N6/c25-11-20-19-8-10-30(13-17-5-2-1-3-6-17)14-21(19)22(18-7-4-9-29-12-18)24(15-26,16-27)23(20)28/h1-9,12,21-22H,10,13-14,28H2/t21-,22+/m1/s1.
What are the key properties of (8R,8aS)-6-amino-2-benzyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8R,8aS)-6-amino-2-benzyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 392.47 g/mol, XLogP of 3.01, 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-benzyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 6581631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).