ethyl (8S,8aR)-5,7,7-tricyano-6-imino-8-(4-methoxyphenyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate

C22H21N5O3 — CID 6965400

IUPACethyl (8S,8aR)-5,7,7-tricyano-6-imino-8-(4-methoxyphenyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
SMILES[H]/N=C1\C(C#N)C2=CCN(C(=O)OCC)C[C@@H]2[C@@H](c2ccc(OC)cc2)C1(C#N)C#N
InChIInChI=1S/C22H21N5O3/c1-3-30-21(28)27-9-8-16-17(10-23)20(26)22(12-24,13-25)19(18(16)11-27)14-4-6-15(29-2)7-5-14/h4-8,17-19,26H,3,9,11H2,1-2H3/b26-20+/t17?,18-,19+/m0/s1
InChIKeyFEDUXWUBUNELOB-SRJBDXFISA-N
MW403.44 g/mol
LogP3.00
Rot. Bonds3

About ethyl (8S,8aR)-5,7,7-tricyano-6-imino-8-(4-methoxyphenyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate

ethyl (8S,8aR)-5,7,7-tricyano-6-imino-8-(4-methoxyphenyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate (PubChem CID 6965400) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is ethyl (8S,8aR)-5,7,7-tricyano-6-imino-8-(4-methoxyphenyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (8S,8aR)-5,7,7-tricyano-6-imino-8-(4-methoxyphenyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
PubChem CID6965400
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Nameethyl (8S,8aR)-5,7,7-tricyano-6-imino-8-(4-methoxyphenyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
SMILES[H]/N=C1\C(C#N)C2=CCN(C(=O)OCC)C[C@@H]2[C@@H](c2ccc(OC)cc2)C1(C#N)C#N
InChIInChI=1S/C22H21N5O3/c1-3-30-21(28)27-9-8-16-17(10-23)20(26)22(12-24,13-25)19(18(16)11-27)14-4-6-15(29-2)7-5-14/h4-8,17-19,26H,3,9,11H2,1-2H3/b26-20+/t17?,18-,19+/m0/s1
InChIKeyFEDUXWUBUNELOB-SRJBDXFISA-N
XLogP3.00
TPSA133.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (8S,8aR)-5,7,7-tricyano-6-imino-8-(4-methoxyphenyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

ethyl (8R,8aS)-5,7,7-tricyano-8-(furan-3-yl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 6965373
ethyl (8S,8aS)-5,7,7-tricyano-8-(3-hydroxyphenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 7236239
ethyl (8S,8aS)-5,7,7-tricyano-6-imino-8-(5-methylfuran-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 6964910
tert-butyl (8S,8aR)-5,7,7-tricyano-6-imino-8-[4-(trifluoromethyl)phenyl]-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 40730165
2-[4-[(8R,8aS)-5,7,7-tricyano-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]phenoxy]acetamide
CID 7236521
[4-[(5R,8S,8aR)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]phenyl] acetate
CID 11878431
methyl 4-[(8S,8aS)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate
CID 7307226
(8R,8aR)-8-(4-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7241288
2-ethyl-6-imino-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 78424332
2-[4-[(8R,8aR)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]-2-methoxyphenoxy]acetamide
CID 7182730
(8S,8aR)-6-imino-8-(3-methoxyphenyl)-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11898426
(8S,8aR)-2-(2,2-dimethylpropanoyl)-6-imino-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7237530

Frequently Asked Questions

What is the IUPAC name of ethyl (8S,8aR)-5,7,7-tricyano-6-imino-8-(4-methoxyphenyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl (8S,8aR)-5,7,7-tricyano-6-imino-8-(4-methoxyphenyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate (CID 6965400) is ethyl (8S,8aR)-5,7,7-tricyano-6-imino-8-(4-methoxyphenyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl (8S,8aR)-5,7,7-tricyano-6-imino-8-(4-methoxyphenyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl (8S,8aR)-5,7,7-tricyano-6-imino-8-(4-methoxyphenyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate is [H]/N=C1\C(C#N)C2=CCN(C(=O)OCC)C[C@@H]2[C@@H](c2ccc(OC)cc2)C1(C#N)C#N.
What is the InChIKey of ethyl (8S,8aR)-5,7,7-tricyano-6-imino-8-(4-methoxyphenyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is FEDUXWUBUNELOB-SRJBDXFISA-N. The full InChI is InChI=1S/C22H21N5O3/c1-3-30-21(28)27-9-8-16-17(10-23)20(26)22(12-24,13-25)19(18(16)11-27)14-4-6-15(29-2)7-5-14/h4-8,17-19,26H,3,9,11H2,1-2H3/b26-20+/t17?,18-,19+/m0/s1.
What are the key properties of ethyl (8S,8aR)-5,7,7-tricyano-6-imino-8-(4-methoxyphenyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate?
ethyl (8S,8aR)-5,7,7-tricyano-6-imino-8-(4-methoxyphenyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8S,8aR)-5,7,7-tricyano-6-imino-8-(4-methoxyphenyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 6965400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).