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

C28H25N5O4 — CID 11838469

IUPACbenzyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2,5-dimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCOc1ccc(OC)c([C@@H]2[C@H]3CN(C(=O)OCc4ccccc4)CC=C3C(C#N)=C(N)C2(C#N)C#N)c1
InChIInChI=1S/C28H25N5O4/c1-35-19-8-9-24(36-2)21(12-19)25-23-14-33(27(34)37-15-18-6-4-3-5-7-18)11-10-20(23)22(13-29)26(32)28(25,16-30)17-31/h3-10,12,23,25H,11,14-15,32H2,1-2H3/t23-,25+/m0/s1
InChIKeyDVWYJSIXLWHGSU-UKILVPOCSA-N
MW495.54 g/mol
LogP3.77
Rot. Bonds5

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

benzyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2,5-dimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (PubChem CID 11838469) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is benzyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2,5-dimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2,5-dimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
PubChem CID11838469
Molecular FormulaC28H25N5O4
Molecular Weight495.54 g/mol
Exact Mass495.19
IUPAC Namebenzyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2,5-dimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCOc1ccc(OC)c([C@@H]2[C@H]3CN(C(=O)OCc4ccccc4)CC=C3C(C#N)=C(N)C2(C#N)C#N)c1
InChIInChI=1S/C28H25N5O4/c1-35-19-8-9-24(36-2)21(12-19)25-23-14-33(27(34)37-15-18-6-4-3-5-7-18)11-10-20(23)22(13-29)26(32)28(25,16-30)17-31/h3-10,12,23,25H,11,14-15,32H2,1-2H3/t23-,25+/m0/s1
InChIKeyDVWYJSIXLWHGSU-UKILVPOCSA-N
XLogP3.77
TPSA145.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl (8R,8aS)-6-amino-8-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 23762420
ethyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1386322
benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1089685
benzyl (8S,8aR)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 658388
benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 35209002
benzyl 6-amino-5,7,7-tricyano-8-(2,6-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 3602560
benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 92509007
benzyl (8R,8aS)-6-amino-8-(3-chlorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 40938742
(8R,8aS)-6-amino-8-(2,5-dimethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51522422
(8S,8aR)-6-amino-8-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1215423
benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-(4-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 6560554
benzyl 6-amino-5,7,7-tricyano-8-(3-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 3441587

Frequently Asked Questions

What is the IUPAC name of benzyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2,5-dimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The IUPAC name of benzyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2,5-dimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CID 11838469) is benzyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2,5-dimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
What is the SMILES notation for benzyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2,5-dimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The canonical SMILES for benzyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2,5-dimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is COc1ccc(OC)c([C@@H]2[C@H]3CN(C(=O)OCc4ccccc4)CC=C3C(C#N)=C(N)C2(C#N)C#N)c1.
What is the InChIKey of benzyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2,5-dimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The InChIKey is DVWYJSIXLWHGSU-UKILVPOCSA-N. The full InChI is InChI=1S/C28H25N5O4/c1-35-19-8-9-24(36-2)21(12-19)25-23-14-33(27(34)37-15-18-6-4-3-5-7-18)11-10-20(23)22(13-29)26(32)28(25,16-30)17-31/h3-10,12,23,25H,11,14-15,32H2,1-2H3/t23-,25+/m0/s1.
What are the key properties of benzyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2,5-dimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
benzyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2,5-dimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has a molecular weight of 495.54 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2,5-dimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 11838469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).