6-amino-8-(4-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile

C21H20ClN5 — CID 3156163

IUPAC6-amino-8-(4-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
SMILESCC(C)N1CC=C2C(C1)C(c1ccc(Cl)cc1)C(C#N)=C(N)C2(C#N)C#N
InChIInChI=1S/C21H20ClN5/c1-13(2)27-8-7-18-17(10-27)19(14-3-5-15(22)6-4-14)16(9-23)20(26)21(18,11-24)12-25/h3-7,13,17,19H,8,10,26H2,1-2H3
InChIKeyUTGGDQYCWZSUMF-UHFFFAOYSA-N
MW377.88 g/mol
LogP3.47
Rot. Bonds2

About 6-amino-8-(4-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile

6-amino-8-(4-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile (PubChem CID 3156163) has the molecular formula C21H20ClN5 and a molecular weight of 377.88 g/mol. Its IUPAC name is 6-amino-8-(4-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-8-(4-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
PubChem CID3156163
Molecular FormulaC21H20ClN5
Molecular Weight377.88 g/mol
Exact Mass377.14
IUPAC Name6-amino-8-(4-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
SMILESCC(C)N1CC=C2C(C1)C(c1ccc(Cl)cc1)C(C#N)=C(N)C2(C#N)C#N
InChIInChI=1S/C21H20ClN5/c1-13(2)27-8-7-18-17(10-27)19(14-3-5-15(22)6-4-14)16(9-23)20(26)21(18,11-24)12-25/h3-7,13,17,19H,8,10,26H2,1-2H3
InChIKeyUTGGDQYCWZSUMF-UHFFFAOYSA-N
XLogP3.47
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 53.47
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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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(4-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
The IUPAC name of 6-amino-8-(4-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile (CID 3156163) is 6-amino-8-(4-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile.
What is the SMILES notation for 6-amino-8-(4-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
The canonical SMILES for 6-amino-8-(4-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile is CC(C)N1CC=C2C(C1)C(c1ccc(Cl)cc1)C(C#N)=C(N)C2(C#N)C#N.
What is the InChIKey of 6-amino-8-(4-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
The InChIKey is UTGGDQYCWZSUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5/c1-13(2)27-8-7-18-17(10-27)19(14-3-5-15(22)6-4-14)16(9-23)20(26)21(18,11-24)12-25/h3-7,13,17,19H,8,10,26H2,1-2H3.
What are the key properties of 6-amino-8-(4-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
6-amino-8-(4-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile has a molecular weight of 377.88 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(4-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile is sourced from PubChem (CID 3156163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).