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

C20H20N6 — CID 6566166

IUPAC(8R,8aS)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccncc3)[C@@H]2C1
InChIInChI=1S/C20H20N6/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/h3-7,13,17-18H,8,10,24H2,1-2H3/t17-,18+/m1/s1
InChIKeyHXRLDRLVUGPECD-MSOLQXFVSA-N
MW344.42 g/mol
LogP2.22
Rot. Bonds2

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

(8R,8aS)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 6566166) has the molecular formula C20H20N6 and a molecular weight of 344.42 g/mol. Its IUPAC name is (8R,8aS)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aS)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID6566166
Molecular FormulaC20H20N6
Molecular Weight344.42 g/mol
Exact Mass344.17
IUPAC Name(8R,8aS)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccncc3)[C@@H]2C1
InChIInChI=1S/C20H20N6/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/h3-7,13,17-18H,8,10,24H2,1-2H3/t17-,18+/m1/s1
InChIKeyHXRLDRLVUGPECD-MSOLQXFVSA-N
XLogP2.22
TPSA113.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aS)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 6566166) is (8R,8aS)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aS)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aS)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccncc3)[C@@H]2C1.
What is the InChIKey of (8R,8aS)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is HXRLDRLVUGPECD-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H20N6/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/h3-7,13,17-18H,8,10,24H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of (8R,8aS)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8R,8aS)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 344.42 g/mol, XLogP of 2.22, 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-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 6566166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).