3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

HCID 4428

Basic information

Standard SMILES
O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5
InChIKey
DQCKKXVULJGBQN-UHFFFAOYSA-N
Molecular formula
C20H23NO4
Average molar mass
341.4 g/mol

Overview

3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one is a member of phenanthrenes.

Names & identifiers

Preferred name
3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
IUPAC
3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

Names & synonyms

3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-oneNaltrexone base anhydrousTrexan (Salt/Mix)CHEMBL36504SCHEMBL10031254BDBM86493CHEBI:91912LAC08026VHD00929Naltrexone hydrochloride (Salt/Mix)CAS_27943NSC_27943
Show more names
EN 1639EN 1939L000663BRD-A83855350-003-01-4Q2716371217-(Cyclopropylmethyl)-4,5.alpha.-epoxy-3,14-dihydroxymorphinan-6-oneMorphinan-6-one, 17-(cyclopropylmethyl)-4,5-.alpha.-epoxy-3,14-dihydroxy-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one

Database identifiers

PubChem CID
4428
ChEMBL
CHEMBL36504
ChEBI
CHEBI:91912

Properties

Computed structural properties

XLogP
1.9
Topological polar surface area
70 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
5
Rotatable bonds
2
Heavy atoms
25

Experimental & physicochemical properties

DrugsPharmaceuticals

Related reactions

10 records

Linked notes

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