methyl 4-[(8R,8aR)-6-amino-5,7,7-tricyano-2-ethyl-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate

C22H21N5O2 — CID 1003386

IUPACmethyl 4-[(8R,8aR)-6-amino-5,7,7-tricyano-2-ethyl-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccc(C(=O)OC)cc3)[C@H]2C1
InChIInChI=1S/C22H21N5O2/c1-3-27-9-8-16-17(10-23)20(26)22(12-24,13-25)19(18(16)11-27)14-4-6-15(7-5-14)21(28)29-2/h4-8,18-19H,3,9,11,26H2,1-2H3/t18-,19-/m0/s1
InChIKeyOIRJQSQBJHUUCV-OALUTQOASA-N
MW387.44 g/mol
LogP2.22
Rot. Bonds3

About methyl 4-[(8R,8aR)-6-amino-5,7,7-tricyano-2-ethyl-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate

methyl 4-[(8R,8aR)-6-amino-5,7,7-tricyano-2-ethyl-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate (PubChem CID 1003386) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is methyl 4-[(8R,8aR)-6-amino-5,7,7-tricyano-2-ethyl-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(8R,8aR)-6-amino-5,7,7-tricyano-2-ethyl-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate
PubChem CID1003386
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Namemethyl 4-[(8R,8aR)-6-amino-5,7,7-tricyano-2-ethyl-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccc(C(=O)OC)cc3)[C@H]2C1
InChIInChI=1S/C22H21N5O2/c1-3-27-9-8-16-17(10-23)20(26)22(12-24,13-25)19(18(16)11-27)14-4-6-15(7-5-14)21(28)29-2/h4-8,18-19H,3,9,11,26H2,1-2H3/t18-,19-/m0/s1
InChIKeyOIRJQSQBJHUUCV-OALUTQOASA-N
XLogP2.22
TPSA126.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[(8R,8aR)-6-amino-5,7,7-tricyano-2-ethyl-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(8S,8aR)-6-amino-2-benzyl-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate
CID 11838473
6-amino-8-(4-tert-butylphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 3154794
(8R,8aS)-6-amino-8-(4-ethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
CID 90486046
6-amino-2-ethyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 3156507
6-amino-2-ethyl-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 4663234
(8R,8aR)-6-amino-8-(4-chlorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51403429
(8S,8aR)-6-amino-2-ethyl-8-(3-methoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6352048
(8S,8aS)-6-amino-2-ethyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51522717
(8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1266387
ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4-difluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 6547719
(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-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51651014

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(8R,8aR)-6-amino-5,7,7-tricyano-2-ethyl-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate?
The IUPAC name of methyl 4-[(8R,8aR)-6-amino-5,7,7-tricyano-2-ethyl-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate (CID 1003386) is methyl 4-[(8R,8aR)-6-amino-5,7,7-tricyano-2-ethyl-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate.
What is the SMILES notation for methyl 4-[(8R,8aR)-6-amino-5,7,7-tricyano-2-ethyl-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate?
The canonical SMILES for methyl 4-[(8R,8aR)-6-amino-5,7,7-tricyano-2-ethyl-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate is CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccc(C(=O)OC)cc3)[C@H]2C1.
What is the InChIKey of methyl 4-[(8R,8aR)-6-amino-5,7,7-tricyano-2-ethyl-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate?
The InChIKey is OIRJQSQBJHUUCV-OALUTQOASA-N. The full InChI is InChI=1S/C22H21N5O2/c1-3-27-9-8-16-17(10-23)20(26)22(12-24,13-25)19(18(16)11-27)14-4-6-15(7-5-14)21(28)29-2/h4-8,18-19H,3,9,11,26H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of methyl 4-[(8R,8aR)-6-amino-5,7,7-tricyano-2-ethyl-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate?
methyl 4-[(8R,8aR)-6-amino-5,7,7-tricyano-2-ethyl-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate has a molecular weight of 387.44 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(8R,8aR)-6-amino-5,7,7-tricyano-2-ethyl-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate is sourced from PubChem (CID 1003386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).