(8R,8aR)-6-amino-2-methyl-8-(4-prop-2-enoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C22H21N5O — CID 51697560

IUPAC(8R,8aR)-6-amino-2-methyl-8-(4-prop-2-enoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESC=CCOc1ccc([C@H]2[C@H]3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C22H21N5O/c1-3-10-28-16-6-4-15(5-7-16)20-19-12-27(2)9-8-17(19)18(11-23)21(26)22(20,13-24)14-25/h3-8,19-20H,1,9-10,12,26H2,2H3/t19-,20-/m0/s1
InChIKeyKKUIZSGMROTLRZ-PMACEKPBSA-N
MW371.44 g/mol
LogP2.61
Rot. Bonds4

About (8R,8aR)-6-amino-2-methyl-8-(4-prop-2-enoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

(8R,8aR)-6-amino-2-methyl-8-(4-prop-2-enoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 51697560) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is (8R,8aR)-6-amino-2-methyl-8-(4-prop-2-enoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aR)-6-amino-2-methyl-8-(4-prop-2-enoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID51697560
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name(8R,8aR)-6-amino-2-methyl-8-(4-prop-2-enoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESC=CCOc1ccc([C@H]2[C@H]3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C22H21N5O/c1-3-10-28-16-6-4-15(5-7-16)20-19-12-27(2)9-8-17(19)18(11-23)21(26)22(20,13-24)14-25/h3-8,19-20H,1,9-10,12,26H2,2H3/t19-,20-/m0/s1
InChIKeyKKUIZSGMROTLRZ-PMACEKPBSA-N
XLogP2.61
TPSA109.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.61
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'}

Analyze (8R,8aR)-6-amino-2-methyl-8-(4-prop-2-enoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8R,8aS)-6-amino-8-(4-ethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
CID 90486046
(8R,8aS)-6-amino-2-ethyl-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6581266
(8R,8aR)-6-amino-8-(4-chlorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51403429
(8R,8aS)-6-amino-8-(2-bromophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51522786
(8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6577583
ethyl (8R)-6-amino-5,7,7-tricyano-8-(4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 23967264
ethyl 6-amino-5,7,7-tricyano-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 3154748
(8R,8aR)-6-amino-8-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1004558
ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4-difluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 6547719
(8aR)-6-amino-8-(4-fluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 23007351
6-amino-8-(4-tert-butylphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 3154794
6-amino-8-(4-ethoxyphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
CID 3362502

Frequently Asked Questions

What is the IUPAC name of (8R,8aR)-6-amino-2-methyl-8-(4-prop-2-enoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aR)-6-amino-2-methyl-8-(4-prop-2-enoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 51697560) is (8R,8aR)-6-amino-2-methyl-8-(4-prop-2-enoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aR)-6-amino-2-methyl-8-(4-prop-2-enoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aR)-6-amino-2-methyl-8-(4-prop-2-enoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is C=CCOc1ccc([C@H]2[C@H]3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1.
What is the InChIKey of (8R,8aR)-6-amino-2-methyl-8-(4-prop-2-enoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is KKUIZSGMROTLRZ-PMACEKPBSA-N. The full InChI is InChI=1S/C22H21N5O/c1-3-10-28-16-6-4-15(5-7-16)20-19-12-27(2)9-8-17(19)18(11-23)21(26)22(20,13-24)14-25/h3-8,19-20H,1,9-10,12,26H2,2H3/t19-,20-/m0/s1.
What are the key properties of (8R,8aR)-6-amino-2-methyl-8-(4-prop-2-enoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8R,8aR)-6-amino-2-methyl-8-(4-prop-2-enoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 371.44 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aR)-6-amino-2-methyl-8-(4-prop-2-enoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 51697560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).