methyl (8R,8aR)-6-amino-5,5,7-tricyano-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

C21H19N5O2 — CID 1008929

IUPACmethyl (8R,8aR)-6-amino-5,5,7-tricyano-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCOC(=O)N1CC=C2[C@H](C1)[C@H](c1cccc(C)c1)C(C#N)=C(N)C2(C#N)C#N
InChIInChI=1S/C21H19N5O2/c1-13-4-3-5-14(8-13)18-15(9-22)19(25)21(11-23,12-24)17-6-7-26(10-16(17)18)20(27)28-2/h3-6,8,16,18H,7,10,25H2,1-2H3/t16-,18+/m0/s1
InChIKeyZQSHQNSCVIUNIC-FUHWJXTLSA-N
MW373.42 g/mol
LogP2.49
Rot. Bonds1

About methyl (8R,8aR)-6-amino-5,5,7-tricyano-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

methyl (8R,8aR)-6-amino-5,5,7-tricyano-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (PubChem CID 1008929) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is methyl (8R,8aR)-6-amino-5,5,7-tricyano-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (8R,8aR)-6-amino-5,5,7-tricyano-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
PubChem CID1008929
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Namemethyl (8R,8aR)-6-amino-5,5,7-tricyano-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCOC(=O)N1CC=C2[C@H](C1)[C@H](c1cccc(C)c1)C(C#N)=C(N)C2(C#N)C#N
InChIInChI=1S/C21H19N5O2/c1-13-4-3-5-14(8-13)18-15(9-22)19(25)21(11-23,12-24)17-6-7-26(10-16(17)18)20(27)28-2/h3-6,8,16,18H,7,10,25H2,1-2H3/t16-,18+/m0/s1
InChIKeyZQSHQNSCVIUNIC-FUHWJXTLSA-N
XLogP2.49
TPSA126.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.49
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 methyl (8R,8aR)-6-amino-5,5,7-tricyano-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (8S,8aR)-6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1005829
ethyl (8R,8aS)-6-amino-5,5,7-tricyano-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1005822
6-amino-8-(3-bromophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 4188971
(8R,8aS)-6-amino-2-ethyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 51691471
ethyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 7307338
(8R,8aS)-6-amino-2-methyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 1261726
tert-butyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 6965408
(8R,8aR)-6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 6547749
(8R,8aS)-6-amino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 51665430
ethyl (8S,8aS)-6-amino-8-(3-bromophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1215578
2-amino-4-(2,3-dimethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile
CID 4279331
2-O-ethyl 7-O-methyl 6-amino-5,7-dicyano-8-(3,4-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate
CID 44614241

Frequently Asked Questions

What is the IUPAC name of methyl (8R,8aR)-6-amino-5,5,7-tricyano-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The IUPAC name of methyl (8R,8aR)-6-amino-5,5,7-tricyano-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CID 1008929) is methyl (8R,8aR)-6-amino-5,5,7-tricyano-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
What is the SMILES notation for methyl (8R,8aR)-6-amino-5,5,7-tricyano-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The canonical SMILES for methyl (8R,8aR)-6-amino-5,5,7-tricyano-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is COC(=O)N1CC=C2[C@H](C1)[C@H](c1cccc(C)c1)C(C#N)=C(N)C2(C#N)C#N.
What is the InChIKey of methyl (8R,8aR)-6-amino-5,5,7-tricyano-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The InChIKey is ZQSHQNSCVIUNIC-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-13-4-3-5-14(8-13)18-15(9-22)19(25)21(11-23,12-24)17-6-7-26(10-16(17)18)20(27)28-2/h3-6,8,16,18H,7,10,25H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of methyl (8R,8aR)-6-amino-5,5,7-tricyano-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
methyl (8R,8aR)-6-amino-5,5,7-tricyano-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has a molecular weight of 373.42 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8R,8aR)-6-amino-5,5,7-tricyano-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 1008929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).