(8R,8aS)-6-amino-8-(4-chlorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile

C20H18ClN5 — CID 51667347

IUPAC(8R,8aS)-6-amino-8-(4-chlorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
SMILESCCN1CC=C2[C@@H](C1)[C@H](c1ccc(Cl)cc1)C(C#N)=C(N)C2(C#N)C#N
InChIInChI=1S/C20H18ClN5/c1-2-26-8-7-17-16(10-26)18(13-3-5-14(21)6-4-13)15(9-22)19(25)20(17,11-23)12-24/h3-7,16,18H,2,8,10,25H2,1H3/t16-,18-/m1/s1
InChIKeyVHRXMNZCQHBQEN-SJLPKXTDSA-N
MW363.85 g/mol
LogP3.09
Rot. Bonds2

About (8R,8aS)-6-amino-8-(4-chlorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile

(8R,8aS)-6-amino-8-(4-chlorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile (PubChem CID 51667347) has the molecular formula C20H18ClN5 and a molecular weight of 363.85 g/mol. Its IUPAC name is (8R,8aS)-6-amino-8-(4-chlorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aS)-6-amino-8-(4-chlorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
PubChem CID51667347
Molecular FormulaC20H18ClN5
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name(8R,8aS)-6-amino-8-(4-chlorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
SMILESCCN1CC=C2[C@@H](C1)[C@H](c1ccc(Cl)cc1)C(C#N)=C(N)C2(C#N)C#N
InChIInChI=1S/C20H18ClN5/c1-2-26-8-7-17-16(10-26)18(13-3-5-14(21)6-4-13)15(9-22)19(25)20(17,11-23)12-24/h3-7,16,18H,2,8,10,25H2,1H3/t16-,18-/m1/s1
InChIKeyVHRXMNZCQHBQEN-SJLPKXTDSA-N
XLogP3.09
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-2-ethyl-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 51673506
(8R,8aS)-6-amino-2-ethyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 51691471
6-amino-8-(4-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 3156163
(8R,8aR)-6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 6547749
6-amino-8-(3-bromophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 4188971
(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
(4R,4aS,6R)-2-amino-4-(4-ethylphenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile
CID 51404831
ethyl (8S,8aR)-6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1005829
(8S,8aS)-6-amino-8-(4-chlorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51527879
(8R,8aR)-6-amino-8-(4-chlorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51403429
methyl (8R,8aR)-6-amino-5,5,7-tricyano-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1008929

Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-6-amino-8-(4-chlorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
The IUPAC name of (8R,8aS)-6-amino-8-(4-chlorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile (CID 51667347) is (8R,8aS)-6-amino-8-(4-chlorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile.
What is the SMILES notation for (8R,8aS)-6-amino-8-(4-chlorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
The canonical SMILES for (8R,8aS)-6-amino-8-(4-chlorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile is CCN1CC=C2[C@@H](C1)[C@H](c1ccc(Cl)cc1)C(C#N)=C(N)C2(C#N)C#N.
What is the InChIKey of (8R,8aS)-6-amino-8-(4-chlorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
The InChIKey is VHRXMNZCQHBQEN-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H18ClN5/c1-2-26-8-7-17-16(10-26)18(13-3-5-14(21)6-4-13)15(9-22)19(25)20(17,11-23)12-24/h3-7,16,18H,2,8,10,25H2,1H3/t16-,18-/m1/s1.
What are the key properties of (8R,8aS)-6-amino-8-(4-chlorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
(8R,8aS)-6-amino-8-(4-chlorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile has a molecular weight of 363.85 g/mol, XLogP of 3.09, 2 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-(4-chlorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile is sourced from PubChem (CID 51667347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).