ethyl (8R,8aS)-5,7,7-tricyano-8-(furan-3-yl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate

C19H17N5O3 — CID 6965373

IUPACethyl (8R,8aS)-5,7,7-tricyano-8-(furan-3-yl)-6-imino-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](c2ccoc2)C1(C#N)C#N
InChIInChI=1S/C19H17N5O3/c1-2-27-18(25)24-5-3-13-14(7-20)17(23)19(10-21,11-22)16(15(13)8-24)12-4-6-26-9-12/h3-4,6,9,14-16,23H,2,5,8H2,1H3/b23-17+/t14?,15-,16-/m1/s1
InChIKeyRGYSJXDFLPCGLY-PPSIBJOPSA-N
MW363.38 g/mol
LogP2.58
Rot. Bonds2

About ethyl (8R,8aS)-5,7,7-tricyano-8-(furan-3-yl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate

ethyl (8R,8aS)-5,7,7-tricyano-8-(furan-3-yl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate (PubChem CID 6965373) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is ethyl (8R,8aS)-5,7,7-tricyano-8-(furan-3-yl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (8R,8aS)-5,7,7-tricyano-8-(furan-3-yl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
PubChem CID6965373
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Nameethyl (8R,8aS)-5,7,7-tricyano-8-(furan-3-yl)-6-imino-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](c2ccoc2)C1(C#N)C#N
InChIInChI=1S/C19H17N5O3/c1-2-27-18(25)24-5-3-13-14(7-20)17(23)19(10-21,11-22)16(15(13)8-24)12-4-6-26-9-12/h3-4,6,9,14-16,23H,2,5,8H2,1H3/b23-17+/t14?,15-,16-/m1/s1
InChIKeyRGYSJXDFLPCGLY-PPSIBJOPSA-N
XLogP2.58
TPSA137.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.58
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 (8R,8aS)-5,7,7-tricyano-8-(furan-3-yl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

ethyl (8S,8aR)-5,7,7-tricyano-6-imino-8-(4-methoxyphenyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 6965400
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
(8S,8aR)-2-benzyl-8-(furan-3-yl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7182838
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
(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
(8R,8aR)-8-(4-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7241288
methyl 4-[(8S,8aS)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate
CID 7307226
[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
(8S,8aR)-2-benzyl-8-(furan-3-yl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7182837
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
2-ethyl-6-imino-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 78424332

Frequently Asked Questions

What is the IUPAC name of ethyl (8R,8aS)-5,7,7-tricyano-8-(furan-3-yl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl (8R,8aS)-5,7,7-tricyano-8-(furan-3-yl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate (CID 6965373) is ethyl (8R,8aS)-5,7,7-tricyano-8-(furan-3-yl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl (8R,8aS)-5,7,7-tricyano-8-(furan-3-yl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl (8R,8aS)-5,7,7-tricyano-8-(furan-3-yl)-6-imino-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](c2ccoc2)C1(C#N)C#N.
What is the InChIKey of ethyl (8R,8aS)-5,7,7-tricyano-8-(furan-3-yl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is RGYSJXDFLPCGLY-PPSIBJOPSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-2-27-18(25)24-5-3-13-14(7-20)17(23)19(10-21,11-22)16(15(13)8-24)12-4-6-26-9-12/h3-4,6,9,14-16,23H,2,5,8H2,1H3/b23-17+/t14?,15-,16-/m1/s1.
What are the key properties of ethyl (8R,8aS)-5,7,7-tricyano-8-(furan-3-yl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate?
ethyl (8R,8aS)-5,7,7-tricyano-8-(furan-3-yl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate has a molecular weight of 363.38 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8R,8aS)-5,7,7-tricyano-8-(furan-3-yl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 6965373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).