methyl (7Z,8aR)-7-(hydroxymethylidene)-2-methyl-6-oxo-1,3,4,8-tetrahydroisoquinoline-8a-carboxylate

C13H17NO4 — CID 71202354

IUPACmethyl (7Z,8aR)-7-(hydroxymethylidene)-2-methyl-6-oxo-1,3,4,8-tetrahydroisoquinoline-8a-carboxylate
SMILESCOC(=O)[C@]12C/C(=C/O)C(=O)C=C1CCN(C)C2
InChIInChI=1S/C13H17NO4/c1-14-4-3-10-5-11(16)9(7-15)6-13(10,8-14)12(17)18-2/h5,7,15H,3-4,6,8H2,1-2H3/b9-7-/t13-/m0/s1
InChIKeyNTJWUBGVPYSUDJ-JWJUJFCLSA-N
MW251.28 g/mol
LogP0.82
Rot. Bonds1

About methyl (7Z,8aR)-7-(hydroxymethylidene)-2-methyl-6-oxo-1,3,4,8-tetrahydroisoquinoline-8a-carboxylate

methyl (7Z,8aR)-7-(hydroxymethylidene)-2-methyl-6-oxo-1,3,4,8-tetrahydroisoquinoline-8a-carboxylate (PubChem CID 71202354) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl (7Z,8aR)-7-(hydroxymethylidene)-2-methyl-6-oxo-1,3,4,8-tetrahydroisoquinoline-8a-carboxylate.

Molecular Properties

Compound Namemethyl (7Z,8aR)-7-(hydroxymethylidene)-2-methyl-6-oxo-1,3,4,8-tetrahydroisoquinoline-8a-carboxylate
PubChem CID71202354
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl (7Z,8aR)-7-(hydroxymethylidene)-2-methyl-6-oxo-1,3,4,8-tetrahydroisoquinoline-8a-carboxylate
SMILESCOC(=O)[C@]12C/C(=C/O)C(=O)C=C1CCN(C)C2
InChIInChI=1S/C13H17NO4/c1-14-4-3-10-5-11(16)9(7-15)6-13(10,8-14)12(17)18-2/h5,7,15H,3-4,6,8H2,1-2H3/b9-7-/t13-/m0/s1
InChIKeyNTJWUBGVPYSUDJ-JWJUJFCLSA-N
XLogP0.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (7Z,8aR)-7-(hydroxymethylidene)-2-methyl-6-oxo-1,3,4,8-tetrahydroisoquinoline-8a-carboxylate?
The IUPAC name of methyl (7Z,8aR)-7-(hydroxymethylidene)-2-methyl-6-oxo-1,3,4,8-tetrahydroisoquinoline-8a-carboxylate (CID 71202354) is methyl (7Z,8aR)-7-(hydroxymethylidene)-2-methyl-6-oxo-1,3,4,8-tetrahydroisoquinoline-8a-carboxylate.
What is the SMILES notation for methyl (7Z,8aR)-7-(hydroxymethylidene)-2-methyl-6-oxo-1,3,4,8-tetrahydroisoquinoline-8a-carboxylate?
The canonical SMILES for methyl (7Z,8aR)-7-(hydroxymethylidene)-2-methyl-6-oxo-1,3,4,8-tetrahydroisoquinoline-8a-carboxylate is COC(=O)[C@]12C/C(=C/O)C(=O)C=C1CCN(C)C2.
What is the InChIKey of methyl (7Z,8aR)-7-(hydroxymethylidene)-2-methyl-6-oxo-1,3,4,8-tetrahydroisoquinoline-8a-carboxylate?
The InChIKey is NTJWUBGVPYSUDJ-JWJUJFCLSA-N. The full InChI is InChI=1S/C13H17NO4/c1-14-4-3-10-5-11(16)9(7-15)6-13(10,8-14)12(17)18-2/h5,7,15H,3-4,6,8H2,1-2H3/b9-7-/t13-/m0/s1.
What are the key properties of methyl (7Z,8aR)-7-(hydroxymethylidene)-2-methyl-6-oxo-1,3,4,8-tetrahydroisoquinoline-8a-carboxylate?
methyl (7Z,8aR)-7-(hydroxymethylidene)-2-methyl-6-oxo-1,3,4,8-tetrahydroisoquinoline-8a-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7Z,8aR)-7-(hydroxymethylidene)-2-methyl-6-oxo-1,3,4,8-tetrahydroisoquinoline-8a-carboxylate is sourced from PubChem (CID 71202354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).