Tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

HCID 5234841

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Basic information

CAS: 4645-55-0
Standard SMILES: CCOc1cc(C2C3CN(C(=O)OC(C)(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)C
InChIKey: RWXUTVGACDKSDP-UHFFFAOYSA-N
Molecular formula: C28H33N5O4
Average molar mass: 503.6 g/mol
Monoisotopic mass: 503.25325455

Names & identifiers

Preferred name: Tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
IUPAC: tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

Names & synonyms

4645-55-0tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylateDTXSID20412085tert-Butyl 6-amino-5,7,7-tricyano-8-{3-ethoxy-4-[(propan-2-yl)oxy]phenyl}-3,7,8,8a-tetrahydroisoquinoline-2(1H)-carboxylate

Database identifiers

CAS: 4645-55-0
PubChem CID: 5234841
DTXSID: DTXSID20412085

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 145 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 7
Heavy atoms: 37
Formal charge: 0
Complexity: 1,090

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