(8R,8aR)-6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile

C18H16ClN5S — CID 6547749

IUPAC(8R,8aR)-6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
SMILESCCN1CC=C2[C@H](C1)[C@@H](c1ccc(Cl)s1)C(C#N)=C(N)C2(C#N)C#N
InChIInChI=1S/C18H16ClN5S/c1-2-24-6-5-13-12(8-24)16(14-3-4-15(19)25-14)11(7-20)17(23)18(13,9-21)10-22/h3-5,12,16H,2,6,8,23H2,1H3/t12-,16-/m0/s1
InChIKeyJMGUNBRJOCQPKP-LRDDRELGSA-N
MW369.88 g/mol
LogP3.15
Rot. Bonds2

About (8R,8aR)-6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile

(8R,8aR)-6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile (PubChem CID 6547749) has the molecular formula C18H16ClN5S and a molecular weight of 369.88 g/mol. Its IUPAC name is (8R,8aR)-6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aR)-6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
PubChem CID6547749
Molecular FormulaC18H16ClN5S
Molecular Weight369.88 g/mol
Exact Mass369.08
IUPAC Name(8R,8aR)-6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
SMILESCCN1CC=C2[C@H](C1)[C@@H](c1ccc(Cl)s1)C(C#N)=C(N)C2(C#N)C#N
InChIInChI=1S/C18H16ClN5S/c1-2-24-6-5-13-12(8-24)16(14-3-4-15(19)25-14)11(7-20)17(23)18(13,9-21)10-22/h3-5,12,16H,2,6,8,23H2,1H3/t12-,16-/m0/s1
InChIKeyJMGUNBRJOCQPKP-LRDDRELGSA-N
XLogP3.15
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.88
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(8R,8aS)-6-amino-8-(4-chlorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 51667347
(8R,8aS)-6-amino-2-ethyl-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 51673506
6-amino-8-(3-bromophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 4188971
6-amino-8-(4-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 3156163
(8R,8aS)-6-amino-2-methyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 1261726
ethyl (8R,8aS)-6-amino-5,5,7-tricyano-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1005822
ethyl (8S,8aR)-6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1005829
(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
methyl (8R,8aR)-6-amino-5,5,7-tricyano-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1008929
(4R,4aS,6R)-2-amino-4-(4-ethylphenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile
CID 51404831
(8R,8aS)-6-amino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 51665430

Frequently Asked Questions

What is the IUPAC name of (8R,8aR)-6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
The IUPAC name of (8R,8aR)-6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile (CID 6547749) is (8R,8aR)-6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile.
What is the SMILES notation for (8R,8aR)-6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
The canonical SMILES for (8R,8aR)-6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile is CCN1CC=C2[C@H](C1)[C@@H](c1ccc(Cl)s1)C(C#N)=C(N)C2(C#N)C#N.
What is the InChIKey of (8R,8aR)-6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
The InChIKey is JMGUNBRJOCQPKP-LRDDRELGSA-N. The full InChI is InChI=1S/C18H16ClN5S/c1-2-24-6-5-13-12(8-24)16(14-3-4-15(19)25-14)11(7-20)17(23)18(13,9-21)10-22/h3-5,12,16H,2,6,8,23H2,1H3/t12-,16-/m0/s1.
What are the key properties of (8R,8aR)-6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
(8R,8aR)-6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile has a molecular weight of 369.88 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aR)-6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile is sourced from PubChem (CID 6547749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).