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

C26H22ClN5 — CID 3816366

IUPAC6-amino-8-(4-chlorophenyl)-2-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2ccc(Cl)cc2)C2CN(CCc3ccccc3)CC=C12
InChIInChI=1S/C26H22ClN5/c27-20-8-6-19(7-9-20)24-23-15-32(12-10-18-4-2-1-3-5-18)13-11-21(23)22(14-28)25(31)26(24,16-29)17-30/h1-9,11,23-24H,10,12-13,15,31H2
InChIKeyIAJICNSMEBWUPO-UHFFFAOYSA-N
MW439.95 g/mol
LogP4.31
Rot. Bonds4

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

6-amino-8-(4-chlorophenyl)-2-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 3816366) has the molecular formula C26H22ClN5 and a molecular weight of 439.95 g/mol. Its IUPAC name is 6-amino-8-(4-chlorophenyl)-2-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-8-(4-chlorophenyl)-2-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID3816366
Molecular FormulaC26H22ClN5
Molecular Weight439.95 g/mol
Exact Mass439.16
IUPAC Name6-amino-8-(4-chlorophenyl)-2-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2ccc(Cl)cc2)C2CN(CCc3ccccc3)CC=C12
InChIInChI=1S/C26H22ClN5/c27-20-8-6-19(7-9-20)24-23-15-32(12-10-18-4-2-1-3-5-18)13-11-21(23)22(14-28)25(31)26(24,16-29)17-30/h1-9,11,23-24H,10,12-13,15,31H2
InChIKeyIAJICNSMEBWUPO-UHFFFAOYSA-N
XLogP4.31
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-amino-8-(4-chlorophenyl)-2-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile with MolForge

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Related Compounds

(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
(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-(3-chlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 93003054
methyl 4-[(8S,8aR)-6-amino-2-benzyl-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate
CID 11838473
(8R,8aS)-6-amino-2-benzyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6581631
(8R,8aR)-6-amino-2-propyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 902368
(8R,8aS)-6-amino-2-benzyl-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51651014
(8R,8aS)-6-amino-8-(2-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1039767
6-amino-2-ethyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 3156507
(8R,8aS)-6-amino-2-benzyl-8-naphthalen-1-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51708340
(8S,8aR)-6-amino-8-(3-iodophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6548548

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(4-chlorophenyl)-2-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-8-(4-chlorophenyl)-2-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 3816366) is 6-amino-8-(4-chlorophenyl)-2-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-8-(4-chlorophenyl)-2-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-8-(4-chlorophenyl)-2-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)C(c2ccc(Cl)cc2)C2CN(CCc3ccccc3)CC=C12.
What is the InChIKey of 6-amino-8-(4-chlorophenyl)-2-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is IAJICNSMEBWUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5/c27-20-8-6-19(7-9-20)24-23-15-32(12-10-18-4-2-1-3-5-18)13-11-21(23)22(14-28)25(31)26(24,16-29)17-30/h1-9,11,23-24H,10,12-13,15,31H2.
What are the key properties of 6-amino-8-(4-chlorophenyl)-2-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
6-amino-8-(4-chlorophenyl)-2-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 439.95 g/mol, XLogP of 4.31, 4 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-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 3816366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).