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

C21H19N5O3 — CID 7236239

IUPACethyl (8S,8aS)-5,7,7-tricyano-8-(3-hydroxyphenyl)-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](c2cccc(O)c2)C1(C#N)C#N
InChIInChI=1S/C21H19N5O3/c1-2-29-20(28)26-7-6-15-16(9-22)19(25)21(11-23,12-24)18(17(15)10-26)13-4-3-5-14(27)8-13/h3-6,8,16-18,25,27H,2,7,10H2,1H3/b25-19+/t16?,17-,18-/m1/s1
InChIKeyRZVUNFIIKROKQN-OADPKVNKSA-N
MW389.42 g/mol
LogP2.70
Rot. Bonds2

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

ethyl (8S,8aS)-5,7,7-tricyano-8-(3-hydroxyphenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate (PubChem CID 7236239) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is ethyl (8S,8aS)-5,7,7-tricyano-8-(3-hydroxyphenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (8S,8aS)-5,7,7-tricyano-8-(3-hydroxyphenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
PubChem CID7236239
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Nameethyl (8S,8aS)-5,7,7-tricyano-8-(3-hydroxyphenyl)-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](c2cccc(O)c2)C1(C#N)C#N
InChIInChI=1S/C21H19N5O3/c1-2-29-20(28)26-7-6-15-16(9-22)19(25)21(11-23,12-24)18(17(15)10-26)13-4-3-5-14(27)8-13/h3-6,8,16-18,25,27H,2,7,10H2,1H3/b25-19+/t16?,17-,18-/m1/s1
InChIKeyRZVUNFIIKROKQN-OADPKVNKSA-N
XLogP2.70
TPSA144.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (8S,8aS)-5,7,7-tricyano-8-(3-hydroxyphenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl (8S,8aS)-5,7,7-tricyano-8-(3-hydroxyphenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate (CID 7236239) is ethyl (8S,8aS)-5,7,7-tricyano-8-(3-hydroxyphenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl (8S,8aS)-5,7,7-tricyano-8-(3-hydroxyphenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl (8S,8aS)-5,7,7-tricyano-8-(3-hydroxyphenyl)-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](c2cccc(O)c2)C1(C#N)C#N.
What is the InChIKey of ethyl (8S,8aS)-5,7,7-tricyano-8-(3-hydroxyphenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is RZVUNFIIKROKQN-OADPKVNKSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-2-29-20(28)26-7-6-15-16(9-22)19(25)21(11-23,12-24)18(17(15)10-26)13-4-3-5-14(27)8-13/h3-6,8,16-18,25,27H,2,7,10H2,1H3/b25-19+/t16?,17-,18-/m1/s1.
What are the key properties of ethyl (8S,8aS)-5,7,7-tricyano-8-(3-hydroxyphenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate?
ethyl (8S,8aS)-5,7,7-tricyano-8-(3-hydroxyphenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate has a molecular weight of 389.42 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8S,8aS)-5,7,7-tricyano-8-(3-hydroxyphenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 7236239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).