methyl 3,4,5,8-tetrahydro-1H-isoquinoline-2-carboxylate

C11H15NO2 — CID 155934530

IUPACmethyl 3,4,5,8-tetrahydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCC2=C(CC=CC2)C1
InChIInChI=1S/C11H15NO2/c1-14-11(13)12-7-6-9-4-2-3-5-10(9)8-12/h2-3H,4-8H2,1H3
InChIKeyYQAMJRAMUSUFHG-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.11
Rot. Bonds

About methyl 3,4,5,8-tetrahydro-1H-isoquinoline-2-carboxylate

methyl 3,4,5,8-tetrahydro-1H-isoquinoline-2-carboxylate (PubChem CID 155934530) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is methyl 3,4,5,8-tetrahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5,8-tetrahydro-1H-isoquinoline-2-carboxylate
PubChem CID155934530
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Namemethyl 3,4,5,8-tetrahydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCC2=C(CC=CC2)C1
InChIInChI=1S/C11H15NO2/c1-14-11(13)12-7-6-9-4-2-3-5-10(9)8-12/h2-3H,4-8H2,1H3
InChIKeyYQAMJRAMUSUFHG-UHFFFAOYSA-N
XLogP2.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
methyl 6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 76851912
methyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20871848
1-methoxycarbonyl-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 70614874
methyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034747
6-methoxycarbonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carboxylic acid
CID 83919128
methyl 4-(methylhydrazinylidene)piperidine-1-carboxylate
CID 131203603
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
methyl 4-pyrrolidin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 57230016
methyl 5-ethenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53261133
tert-butyl 3-cyclohexylidenepyrrolidine-1-carboxylate
CID 156839442
5-methoxycarbonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 83919332

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5,8-tetrahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 3,4,5,8-tetrahydro-1H-isoquinoline-2-carboxylate (CID 155934530) is methyl 3,4,5,8-tetrahydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 3,4,5,8-tetrahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 3,4,5,8-tetrahydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCC2=C(CC=CC2)C1.
What is the InChIKey of methyl 3,4,5,8-tetrahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is YQAMJRAMUSUFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-14-11(13)12-7-6-9-4-2-3-5-10(9)8-12/h2-3H,4-8H2,1H3.
What are the key properties of methyl 3,4,5,8-tetrahydro-1H-isoquinoline-2-carboxylate?
methyl 3,4,5,8-tetrahydro-1H-isoquinoline-2-carboxylate has a molecular weight of 193.25 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5,8-tetrahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155934530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).