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

C20H19N5O3 — CID 6964910

IUPACethyl (8S,8aS)-5,7,7-tricyano-6-imino-8-(5-methylfuran-2-yl)-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(C)o2)C1(C#N)C#N
InChIInChI=1S/C20H19N5O3/c1-3-27-19(26)25-7-6-13-14(8-21)18(24)20(10-22,11-23)17(15(13)9-25)16-5-4-12(2)28-16/h4-6,14-15,17,24H,3,7,9H2,1-2H3/b24-18+/t14?,15-,17-/m1/s1
InChIKeyAMWAHDJVLBNQIX-PDVGGIJQSA-N
MW377.40 g/mol
LogP2.89
Rot. Bonds2

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

ethyl (8S,8aS)-5,7,7-tricyano-6-imino-8-(5-methylfuran-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate (PubChem CID 6964910) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is ethyl (8S,8aS)-5,7,7-tricyano-6-imino-8-(5-methylfuran-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (8S,8aS)-5,7,7-tricyano-6-imino-8-(5-methylfuran-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
PubChem CID6964910
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Nameethyl (8S,8aS)-5,7,7-tricyano-6-imino-8-(5-methylfuran-2-yl)-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(C)o2)C1(C#N)C#N
InChIInChI=1S/C20H19N5O3/c1-3-27-19(26)25-7-6-13-14(8-21)18(24)20(10-22,11-23)17(15(13)9-25)16-5-4-12(2)28-16/h4-6,14-15,17,24H,3,7,9H2,1-2H3/b24-18+/t14?,15-,17-/m1/s1
InChIKeyAMWAHDJVLBNQIX-PDVGGIJQSA-N
XLogP2.89
TPSA137.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.89
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (8S,8aS)-5,7,7-tricyano-6-imino-8-(5-methylfuran-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 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) is ethyl (8S,8aS)-5,7,7-tricyano-6-imino-8-(5-methylfuran-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl (8S,8aS)-5,7,7-tricyano-6-imino-8-(5-methylfuran-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl (8S,8aS)-5,7,7-tricyano-6-imino-8-(5-methylfuran-2-yl)-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(C)o2)C1(C#N)C#N.
What is the InChIKey of ethyl (8S,8aS)-5,7,7-tricyano-6-imino-8-(5-methylfuran-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is AMWAHDJVLBNQIX-PDVGGIJQSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-3-27-19(26)25-7-6-13-14(8-21)18(24)20(10-22,11-23)17(15(13)9-25)16-5-4-12(2)28-16/h4-6,14-15,17,24H,3,7,9H2,1-2H3/b24-18+/t14?,15-,17-/m1/s1.
What are the key properties of ethyl (8S,8aS)-5,7,7-tricyano-6-imino-8-(5-methylfuran-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate?
ethyl (8S,8aS)-5,7,7-tricyano-6-imino-8-(5-methylfuran-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8S,8aS)-5,7,7-tricyano-6-imino-8-(5-methylfuran-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 6964910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).