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

C24H21N5S — CID 1215591

IUPAC(8S,8aS)-6-amino-2-benzyl-8-(3-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCc1ccsc1[C@H]1[C@@H]2CN(Cc3ccccc3)CC=C2C(C#N)=C(N)C1(C#N)C#N
InChIInChI=1S/C24H21N5S/c1-16-8-10-30-22(16)21-20-13-29(12-17-5-3-2-4-6-17)9-7-18(20)19(11-25)23(28)24(21,14-26)15-27/h2-8,10,20-21H,9,12-13,28H2,1H3/t20-,21-/m1/s1
InChIKeyMNCYGFULLNDXMG-NHCUHLMSSA-N
MW411.53 g/mol
LogP3.98
Rot. Bonds3

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

(8S,8aS)-6-amino-2-benzyl-8-(3-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 1215591) has the molecular formula C24H21N5S and a molecular weight of 411.53 g/mol. Its IUPAC name is (8S,8aS)-6-amino-2-benzyl-8-(3-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aS)-6-amino-2-benzyl-8-(3-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID1215591
Molecular FormulaC24H21N5S
Molecular Weight411.53 g/mol
Exact Mass411.15
IUPAC Name(8S,8aS)-6-amino-2-benzyl-8-(3-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCc1ccsc1[C@H]1[C@@H]2CN(Cc3ccccc3)CC=C2C(C#N)=C(N)C1(C#N)C#N
InChIInChI=1S/C24H21N5S/c1-16-8-10-30-22(16)21-20-13-29(12-17-5-3-2-4-6-17)9-7-18(20)19(11-25)23(28)24(21,14-26)15-27/h2-8,10,20-21H,9,12-13,28H2,1H3/t20-,21-/m1/s1
InChIKeyMNCYGFULLNDXMG-NHCUHLMSSA-N
XLogP3.98
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.98
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,8aR)-6-amino-2-benzyl-8-(4-bromothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6547714
(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-chlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 93003054
(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-ethyl-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51403427

Frequently Asked Questions

What is the IUPAC name of (8S,8aS)-6-amino-2-benzyl-8-(3-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aS)-6-amino-2-benzyl-8-(3-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 1215591) is (8S,8aS)-6-amino-2-benzyl-8-(3-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aS)-6-amino-2-benzyl-8-(3-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aS)-6-amino-2-benzyl-8-(3-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is Cc1ccsc1[C@H]1[C@@H]2CN(Cc3ccccc3)CC=C2C(C#N)=C(N)C1(C#N)C#N.
What is the InChIKey of (8S,8aS)-6-amino-2-benzyl-8-(3-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is MNCYGFULLNDXMG-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H21N5S/c1-16-8-10-30-22(16)21-20-13-29(12-17-5-3-2-4-6-17)9-7-18(20)19(11-25)23(28)24(21,14-26)15-27/h2-8,10,20-21H,9,12-13,28H2,1H3/t20-,21-/m1/s1.
What are the key properties of (8S,8aS)-6-amino-2-benzyl-8-(3-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8S,8aS)-6-amino-2-benzyl-8-(3-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 411.53 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aS)-6-amino-2-benzyl-8-(3-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 1215591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).