methyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate

C13H15NO2 — CID 169479132

IUPACmethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1cccc2c1CCNC2
InChIInChI=1S/C13H15NO2/c1-16-13(15)6-5-10-3-2-4-11-9-14-8-7-12(10)11/h2-6,14H,7-9H2,1H3
InChIKeyMNLGFMFERXWJIU-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.52
Rot. Bonds2

About methyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate

methyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate (PubChem CID 169479132) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is methyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate
PubChem CID169479132
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Namemethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1cccc2c1CCNC2
InChIInChI=1S/C13H15NO2/c1-16-13(15)6-5-10-3-2-4-11-9-14-8-7-12(10)11/h2-6,14H,7-9H2,1H3
InChIKeyMNLGFMFERXWJIU-UHFFFAOYSA-N
XLogP1.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate
CID 169480490
5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 155045563
S-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-enyl] ethanethioate
CID 170480310
methyl 3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enoate
CID 169479674
(E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-en-1-one
CID 130272914
tert-butyl 8-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 68523765
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
2-methoxy-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 43808436
N-(2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557860
2-fluoro-3-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 169479163
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
methyl 3-(7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)prop-2-enoate
CID 87113568

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate?
The IUPAC name of methyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate (CID 169479132) is methyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate is COC(=O)C=Cc1cccc2c1CCNC2.
What is the InChIKey of methyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate?
The InChIKey is MNLGFMFERXWJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-16-13(15)6-5-10-3-2-4-11-9-14-8-7-12(10)11/h2-6,14H,7-9H2,1H3.
What are the key properties of methyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate?
methyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate has a molecular weight of 217.27 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate is sourced from PubChem (CID 169479132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).