Carnegine

HCID 22646

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Basic information

CAS: 490-53-9
Standard SMILES: COc1cc2c(cc1OC)C(C)N(C)CC2
InChIKey: HRSIPKSSEVRSPG-UHFFFAOYSA-N
Molecular formula: C13H19NO2
Average molar mass: 221.29 g/mol
Monoisotopic mass: 221.14157885

Overview

structure in first source

Names & identifiers

Preferred name: Carnegine
IUPAC: 6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline

Names & synonyms

Carnegine490-53-9EOW70A27WKRefChem:123754Pectenine6,7-Dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolineIsoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-1,2-dimethyl-, (.+/-.)-(+/-)-CARNEGINECarneginPectenin6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolineCARNEGINE [MI]

Show more names

(.+/-.)-PectenineUNII-EOW70A27WK(+/-)-PECTENINE(+/-)-CARNEGIN(+/-)-PECTENINSCHEMBL1760713CHEMBL5272718SCHEMBL29382740

Database identifiers

CAS: 490-53-9
PubChem CID: 22646
DTXSID: DTXSID30871689
ChEMBL: CHEMBL5272718
UNII: EOW70A27WK
Nikkaji: J407.210C

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 21.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 234

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Compound notes

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