(8S)-6-amino-8-(3-chlorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C19H16ClN5 — CID 657744

IUPAC(8S)-6-amino-8-(3-chlorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(Cl)c3)C2C1
InChIInChI=1S/C19H16ClN5/c1-25-6-5-14-15(8-21)18(24)19(10-22,11-23)17(16(14)9-25)12-3-2-4-13(20)7-12/h2-5,7,16-17H,6,9,24H2,1H3/t16?,17-/m1/s1
InChIKeyYIHOMAXYJIKXIL-ZYMOGRSISA-N
MW349.83 g/mol
LogP2.70
Rot. Bonds1

About (8S)-6-amino-8-(3-chlorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

(8S)-6-amino-8-(3-chlorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 657744) has the molecular formula C19H16ClN5 and a molecular weight of 349.83 g/mol. Its IUPAC name is (8S)-6-amino-8-(3-chlorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S)-6-amino-8-(3-chlorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID657744
Molecular FormulaC19H16ClN5
Molecular Weight349.83 g/mol
Exact Mass349.11
IUPAC Name(8S)-6-amino-8-(3-chlorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(Cl)c3)C2C1
InChIInChI=1S/C19H16ClN5/c1-25-6-5-14-15(8-21)18(24)19(10-22,11-23)17(16(14)9-25)12-3-2-4-13(20)7-12/h2-5,7,16-17H,6,9,24H2,1H3/t16?,17-/m1/s1
InChIKeyYIHOMAXYJIKXIL-ZYMOGRSISA-N
XLogP2.70
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.83
LogP ≤ 52.70
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 (8S)-6-amino-8-(3-chlorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8S)-6-amino-8-(3-chlorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 657744) is (8S)-6-amino-8-(3-chlorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S)-6-amino-8-(3-chlorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8S)-6-amino-8-(3-chlorophenyl)-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](c3cccc(Cl)c3)C2C1.
What is the InChIKey of (8S)-6-amino-8-(3-chlorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is YIHOMAXYJIKXIL-ZYMOGRSISA-N. The full InChI is InChI=1S/C19H16ClN5/c1-25-6-5-14-15(8-21)18(24)19(10-22,11-23)17(16(14)9-25)12-3-2-4-13(20)7-12/h2-5,7,16-17H,6,9,24H2,1H3/t16?,17-/m1/s1.
What are the key properties of (8S)-6-amino-8-(3-chlorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8S)-6-amino-8-(3-chlorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 349.83 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-6-amino-8-(3-chlorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 657744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).