methyl 5-methoxy-2,2'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-cyclohexane]-1'-carboxylate

C15H16N2O5 — CID 134431993

IUPACmethyl 5-methoxy-2,2'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-cyclohexane]-1'-carboxylate
SMILESCOC(=O)C1CC2(CCC1=O)C(=O)Nc1ncc(OC)cc12
InChIInChI=1S/C15H16N2O5/c1-21-8-5-10-12(16-7-8)17-14(20)15(10)4-3-11(18)9(6-15)13(19)22-2/h5,7,9H,3-4,6H2,1-2H3,(H,16,17,20)
InChIKeyQGQFYEJTQBKYTR-UHFFFAOYSA-N
MW304.30 g/mol
LogP0.82
Rot. Bonds2

About methyl 5-methoxy-2,2'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-cyclohexane]-1'-carboxylate

methyl 5-methoxy-2,2'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-cyclohexane]-1'-carboxylate (PubChem CID 134431993) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is methyl 5-methoxy-2,2'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-cyclohexane]-1'-carboxylate.

Molecular Properties

Compound Namemethyl 5-methoxy-2,2'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-cyclohexane]-1'-carboxylate
PubChem CID134431993
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Namemethyl 5-methoxy-2,2'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-cyclohexane]-1'-carboxylate
SMILESCOC(=O)C1CC2(CCC1=O)C(=O)Nc1ncc(OC)cc12
InChIInChI=1S/C15H16N2O5/c1-21-8-5-10-12(16-7-8)17-14(20)15(10)4-3-11(18)9(6-15)13(19)22-2/h5,7,9H,3-4,6H2,1-2H3,(H,16,17,20)
InChIKeyQGQFYEJTQBKYTR-UHFFFAOYSA-N
XLogP0.82
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 5-methoxy-2,2'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-cyclohexane]-1'-carboxylate?
The IUPAC name of methyl 5-methoxy-2,2'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-cyclohexane]-1'-carboxylate (CID 134431993) is methyl 5-methoxy-2,2'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-cyclohexane]-1'-carboxylate.
What is the SMILES notation for methyl 5-methoxy-2,2'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-cyclohexane]-1'-carboxylate?
The canonical SMILES for methyl 5-methoxy-2,2'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-cyclohexane]-1'-carboxylate is COC(=O)C1CC2(CCC1=O)C(=O)Nc1ncc(OC)cc12.
What is the InChIKey of methyl 5-methoxy-2,2'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-cyclohexane]-1'-carboxylate?
The InChIKey is QGQFYEJTQBKYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-21-8-5-10-12(16-7-8)17-14(20)15(10)4-3-11(18)9(6-15)13(19)22-2/h5,7,9H,3-4,6H2,1-2H3,(H,16,17,20).
What are the key properties of methyl 5-methoxy-2,2'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-cyclohexane]-1'-carboxylate?
methyl 5-methoxy-2,2'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-cyclohexane]-1'-carboxylate has a molecular weight of 304.30 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-2,2'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 134431993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).