2-[(2E)-2-ethenylpenta-2,4-dienyl]-5,8a-dimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile

C19H24N2O2 — CID 142397848

IUPAC2-[(2E)-2-ethenylpenta-2,4-dienyl]-5,8a-dimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile
SMILESC=C/C=C(\C=C)CN1CCC2C(C)C(=O)C(C#N)CC2(C)C1=O
InChIInChI=1S/C19H24N2O2/c1-5-7-14(6-2)12-21-9-8-16-13(3)17(22)15(11-20)10-19(16,4)18(21)23/h5-7,13,15-16H,1-2,8-10,12H2,3-4H3/b14-7+
InChIKeyLVGKUGXFGBRBOR-VGOFMYFVSA-N
MW312.41 g/mol
LogP2.89
Rot. Bonds4

About 2-[(2E)-2-ethenylpenta-2,4-dienyl]-5,8a-dimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile

2-[(2E)-2-ethenylpenta-2,4-dienyl]-5,8a-dimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile (PubChem CID 142397848) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-[(2E)-2-ethenylpenta-2,4-dienyl]-5,8a-dimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Name2-[(2E)-2-ethenylpenta-2,4-dienyl]-5,8a-dimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile
PubChem CID142397848
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name2-[(2E)-2-ethenylpenta-2,4-dienyl]-5,8a-dimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile
SMILESC=C/C=C(\C=C)CN1CCC2C(C)C(=O)C(C#N)CC2(C)C1=O
InChIInChI=1S/C19H24N2O2/c1-5-7-14(6-2)12-21-9-8-16-13(3)17(22)15(11-20)10-19(16,4)18(21)23/h5-7,13,15-16H,1-2,8-10,12H2,3-4H3/b14-7+
InChIKeyLVGKUGXFGBRBOR-VGOFMYFVSA-N
XLogP2.89
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-ethenylpenta-2,4-dienyl]-5,8a-dimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile?
The IUPAC name of 2-[(2E)-2-ethenylpenta-2,4-dienyl]-5,8a-dimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile (CID 142397848) is 2-[(2E)-2-ethenylpenta-2,4-dienyl]-5,8a-dimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile.
What is the SMILES notation for 2-[(2E)-2-ethenylpenta-2,4-dienyl]-5,8a-dimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile?
The canonical SMILES for 2-[(2E)-2-ethenylpenta-2,4-dienyl]-5,8a-dimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile is C=C/C=C(\C=C)CN1CCC2C(C)C(=O)C(C#N)CC2(C)C1=O.
What is the InChIKey of 2-[(2E)-2-ethenylpenta-2,4-dienyl]-5,8a-dimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile?
The InChIKey is LVGKUGXFGBRBOR-VGOFMYFVSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-5-7-14(6-2)12-21-9-8-16-13(3)17(22)15(11-20)10-19(16,4)18(21)23/h5-7,13,15-16H,1-2,8-10,12H2,3-4H3/b14-7+.
What are the key properties of 2-[(2E)-2-ethenylpenta-2,4-dienyl]-5,8a-dimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile?
2-[(2E)-2-ethenylpenta-2,4-dienyl]-5,8a-dimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile has a molecular weight of 312.41 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-ethenylpenta-2,4-dienyl]-5,8a-dimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile is sourced from PubChem (CID 142397848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).