ethyl 2-benzyl-1,6-dioxo-3,4,7,8-tetrahydroisoquinoline-8a-carboxylate

C19H21NO4 — CID 15811875

IUPACethyl 2-benzyl-1,6-dioxo-3,4,7,8-tetrahydroisoquinoline-8a-carboxylate
SMILESCCOC(=O)C12CCC(=O)C=C1CCN(Cc1ccccc1)C2=O
InChIInChI=1S/C19H21NO4/c1-2-24-18(23)19-10-8-16(21)12-15(19)9-11-20(17(19)22)13-14-6-4-3-5-7-14/h3-7,12H,2,8-11,13H2,1H3
InChIKeyYGUFEUSWVNDUKC-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.26
Rot. Bonds4

About ethyl 2-benzyl-1,6-dioxo-3,4,7,8-tetrahydroisoquinoline-8a-carboxylate

ethyl 2-benzyl-1,6-dioxo-3,4,7,8-tetrahydroisoquinoline-8a-carboxylate (PubChem CID 15811875) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 2-benzyl-1,6-dioxo-3,4,7,8-tetrahydroisoquinoline-8a-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-1,6-dioxo-3,4,7,8-tetrahydroisoquinoline-8a-carboxylate
PubChem CID15811875
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Nameethyl 2-benzyl-1,6-dioxo-3,4,7,8-tetrahydroisoquinoline-8a-carboxylate
SMILESCCOC(=O)C12CCC(=O)C=C1CCN(Cc1ccccc1)C2=O
InChIInChI=1S/C19H21NO4/c1-2-24-18(23)19-10-8-16(21)12-15(19)9-11-20(17(19)22)13-14-6-4-3-5-7-14/h3-7,12H,2,8-11,13H2,1H3
InChIKeyYGUFEUSWVNDUKC-UHFFFAOYSA-N
XLogP2.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-1,6-dioxo-3,4,7,8-tetrahydroisoquinoline-8a-carboxylate?
The IUPAC name of ethyl 2-benzyl-1,6-dioxo-3,4,7,8-tetrahydroisoquinoline-8a-carboxylate (CID 15811875) is ethyl 2-benzyl-1,6-dioxo-3,4,7,8-tetrahydroisoquinoline-8a-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-1,6-dioxo-3,4,7,8-tetrahydroisoquinoline-8a-carboxylate?
The canonical SMILES for ethyl 2-benzyl-1,6-dioxo-3,4,7,8-tetrahydroisoquinoline-8a-carboxylate is CCOC(=O)C12CCC(=O)C=C1CCN(Cc1ccccc1)C2=O.
What is the InChIKey of ethyl 2-benzyl-1,6-dioxo-3,4,7,8-tetrahydroisoquinoline-8a-carboxylate?
The InChIKey is YGUFEUSWVNDUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-2-24-18(23)19-10-8-16(21)12-15(19)9-11-20(17(19)22)13-14-6-4-3-5-7-14/h3-7,12H,2,8-11,13H2,1H3.
What are the key properties of ethyl 2-benzyl-1,6-dioxo-3,4,7,8-tetrahydroisoquinoline-8a-carboxylate?
ethyl 2-benzyl-1,6-dioxo-3,4,7,8-tetrahydroisoquinoline-8a-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-1,6-dioxo-3,4,7,8-tetrahydroisoquinoline-8a-carboxylate is sourced from PubChem (CID 15811875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).