Basic information
- CAS
23824-29-5- Standard SMILES
CC(C)CCOC(=O)C1c2ccc(O)cc2C(O)CN1C- InChIKey
HELVHBUMENIROO-UHFFFAOYSA-N- Molecular formula
- C16H23NO4
- Average molar mass
- 293.36 g/mol
- Monoisotopic mass
- 293.16270821
Names & identifiers
- Preferred name
- 1-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-4,6-dihydroxy-2-methyl-, isopentyl ester
- IUPAC
- 3-methylbutyl 4,6-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
- English name
- 1,2,3,4-Tetrahydro-4,6-dihydroxy-2-methyl-1-isoquinolinecarboxylic acid isopentyl ester
- Molecular formula
- C16H23NO4
- Molecular weight
- 293.36
Names & synonyms
23824-29-51-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-4,6-dihydroxy-2-methyl-, isopentyl esterRefChem:1055675BRN 04906284,6-Dihydroxy-2-methyl-1,2,3,4-tetrahydro-1-isoquinolinecarboxylic acid isopentyl ester1-Isoquinolinecarboxylic acid, 4,6-dihydroxy-2-methyl-1,2,3,4-tetrahydro-, isopentyl esterDTXSID709466231,2,3,4-Tetrahydro-4,6-dihydroxy-2-methyl-1-isoquinolinecarboxylic acid isopentyl ester3-Methylbutyl 4,6-dihydroxy-2-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylate1-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-4,6-dihydroxy-2-methyl-, 3-methylbutyl ester
Database identifiers
- CAS
23824-29-5- PubChem CID
- 32105
- DTXSID
DTXSID70946623- Nikkaji
- J41.121C
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 70 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 360
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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