(8R,8aR)-6-amino-2-benzyl-8-(4-bromothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C23H18BrN5S — CID 6547714

IUPAC(8R,8aR)-6-amino-2-benzyl-8-(4-bromothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@H](c2cc(Br)cs2)[C@H]2CN(Cc3ccccc3)CC=C12
InChIInChI=1S/C23H18BrN5S/c24-16-8-20(30-12-16)21-19-11-29(10-15-4-2-1-3-5-15)7-6-17(19)18(9-25)22(28)23(21,13-26)14-27/h1-6,8,12,19,21H,7,10-11,28H2/t19-,21-/m0/s1
InChIKeyBKZLMJDCBGJVIH-FPOVZHCZSA-N
MW476.40 g/mol
LogP4.44
Rot. Bonds3

About (8R,8aR)-6-amino-2-benzyl-8-(4-bromothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

(8R,8aR)-6-amino-2-benzyl-8-(4-bromothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 6547714) has the molecular formula C23H18BrN5S and a molecular weight of 476.40 g/mol. Its IUPAC name is (8R,8aR)-6-amino-2-benzyl-8-(4-bromothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aR)-6-amino-2-benzyl-8-(4-bromothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID6547714
Molecular FormulaC23H18BrN5S
Molecular Weight476.40 g/mol
Exact Mass475.05
IUPAC Name(8R,8aR)-6-amino-2-benzyl-8-(4-bromothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@H](c2cc(Br)cs2)[C@H]2CN(Cc3ccccc3)CC=C12
InChIInChI=1S/C23H18BrN5S/c24-16-8-20(30-12-16)21-19-11-29(10-15-4-2-1-3-5-15)7-6-17(19)18(9-25)22(28)23(21,13-26)14-27/h1-6,8,12,19,21H,7,10-11,28H2/t19-,21-/m0/s1
InChIKeyBKZLMJDCBGJVIH-FPOVZHCZSA-N
XLogP4.44
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 54.44
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

(8R,8aS)-6-amino-2-benzyl-8-(3-chlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 93003054
(8S,8aS)-6-amino-2-benzyl-8-(3-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1215591
(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-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 93050824
(8R,8aS)-6-amino-2-benzyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6581631
(8R,8aS)-6-amino-2-benzyl-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51651014
(8R,8aR)-6-amino-2-benzyl-8-(2-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6352046
methyl 4-[(8S,8aR)-6-amino-2-benzyl-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate
CID 11838473
6-amino-8-(4-chlorophenyl)-2-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 3816366
(8S,8aR)-6-amino-2-ethyl-8-(5-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 912177
6-amino-2-ethyl-8-(5-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 2860475
(8R,8aR)-6-amino-2-methyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 5284728

Frequently Asked Questions

What is the IUPAC name of (8R,8aR)-6-amino-2-benzyl-8-(4-bromothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aR)-6-amino-2-benzyl-8-(4-bromothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 6547714) is (8R,8aR)-6-amino-2-benzyl-8-(4-bromothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aR)-6-amino-2-benzyl-8-(4-bromothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aR)-6-amino-2-benzyl-8-(4-bromothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)[C@H](c2cc(Br)cs2)[C@H]2CN(Cc3ccccc3)CC=C12.
What is the InChIKey of (8R,8aR)-6-amino-2-benzyl-8-(4-bromothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is BKZLMJDCBGJVIH-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H18BrN5S/c24-16-8-20(30-12-16)21-19-11-29(10-15-4-2-1-3-5-15)7-6-17(19)18(9-25)22(28)23(21,13-26)14-27/h1-6,8,12,19,21H,7,10-11,28H2/t19-,21-/m0/s1.
What are the key properties of (8R,8aR)-6-amino-2-benzyl-8-(4-bromothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8R,8aR)-6-amino-2-benzyl-8-(4-bromothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 476.40 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aR)-6-amino-2-benzyl-8-(4-bromothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 6547714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).