(8R,8aS)-6-amino-8-(2-bromophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C19H16BrN5 — CID 51522786

IUPAC(8R,8aS)-6-amino-8-(2-bromophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccccc3Br)[C@@H]2C1
InChIInChI=1S/C19H16BrN5/c1-25-7-6-12-14(8-21)18(24)19(10-22,11-23)17(15(12)9-25)13-4-2-3-5-16(13)20/h2-6,15,17H,7,9,24H2,1H3/t15-,17-/m1/s1
InChIKeyJYWYZPCDJFDJOE-NVXWUHKLSA-N
MW394.28 g/mol
LogP2.80
Rot. Bonds1

About (8R,8aS)-6-amino-8-(2-bromophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

(8R,8aS)-6-amino-8-(2-bromophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 51522786) has the molecular formula C19H16BrN5 and a molecular weight of 394.28 g/mol. Its IUPAC name is (8R,8aS)-6-amino-8-(2-bromophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aS)-6-amino-8-(2-bromophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID51522786
Molecular FormulaC19H16BrN5
Molecular Weight394.28 g/mol
Exact Mass393.06
IUPAC Name(8R,8aS)-6-amino-8-(2-bromophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccccc3Br)[C@@H]2C1
InChIInChI=1S/C19H16BrN5/c1-25-7-6-12-14(8-21)18(24)19(10-22,11-23)17(15(12)9-25)13-4-2-3-5-16(13)20/h2-6,15,17H,7,9,24H2,1H3/t15-,17-/m1/s1
InChIKeyJYWYZPCDJFDJOE-NVXWUHKLSA-N
XLogP2.80
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-8-(2-bromophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aS)-6-amino-8-(2-bromophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 51522786) is (8R,8aS)-6-amino-8-(2-bromophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aS)-6-amino-8-(2-bromophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aS)-6-amino-8-(2-bromophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccccc3Br)[C@@H]2C1.
What is the InChIKey of (8R,8aS)-6-amino-8-(2-bromophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is JYWYZPCDJFDJOE-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H16BrN5/c1-25-7-6-12-14(8-21)18(24)19(10-22,11-23)17(15(12)9-25)13-4-2-3-5-16(13)20/h2-6,15,17H,7,9,24H2,1H3/t15-,17-/m1/s1.
What are the key properties of (8R,8aS)-6-amino-8-(2-bromophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8R,8aS)-6-amino-8-(2-bromophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 394.28 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-6-amino-8-(2-bromophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 51522786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).