7-{2-[2-Oxo-4-(pyridin-2-ylmethoxy)-2H-pyridin-1-yl]-ethyl}-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester

HCID 67006648

Notes Reactions

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Basic information

Standard SMILES: CC(C)(C)OC(=O)N1CCc2ccc(CCn3ccc(OCc4ccccn4)cc3=O)cc2C1
InChIKey: FJENMOXEQOCPJQ-UHFFFAOYSA-N
Molecular formula: C27H31N3O4
Average molar mass: 461.6 g/mol

Names & identifiers

Preferred name: 7-{2-[2-Oxo-4-(pyridin-2-ylmethoxy)-2H-pyridin-1-yl]-ethyl}-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester
IUPAC: tert-butyl 7-[2-[2-oxo-4-(pyridin-2-ylmethoxy)-1-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

Names & synonyms

SCHEMBL1364919FJENMOXEQOCPJQ-UHFFFAOYSA-N7-{2-[2-Oxo-4-(pyridin-2-ylmethoxy)-2H-pyridin-1-yl]-ethyl}-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester

Database identifiers

PubChem CID: 67006648

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 72 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 8
Heavy atoms: 34
Formal charge: 0
Complexity: 787

Related reactions

2 records

New reaction record

HRID 564184As productuspto-grants-2011_11

HRID 1550393As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

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