methyl 2-[(1S)-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C17H23NO4 — CID 94897706

IUPACmethyl 2-[(1S)-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESC=CCN1CCc2cc(OC)c(OC)cc2[C@@H]1CC(=O)OC
InChIInChI=1S/C17H23NO4/c1-5-7-18-8-6-12-9-15(20-2)16(21-3)10-13(12)14(18)11-17(19)22-4/h5,9-10,14H,1,6-8,11H2,2-4H3/t14-/m0/s1
InChIKeyKGXFMLPDQUAYDA-AWEZNQCLSA-N
MW305.37 g/mol
LogP2.35
Rot. Bonds6

About methyl 2-[(1S)-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

methyl 2-[(1S)-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 94897706) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl 2-[(1S)-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S)-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID94897706
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl 2-[(1S)-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESC=CCN1CCc2cc(OC)c(OC)cc2[C@@H]1CC(=O)OC
InChIInChI=1S/C17H23NO4/c1-5-7-18-8-6-12-9-15(20-2)16(21-3)10-13(12)14(18)11-17(19)22-4/h5,9-10,14H,1,6-8,11H2,2-4H3/t14-/m0/s1
InChIKeyKGXFMLPDQUAYDA-AWEZNQCLSA-N
XLogP2.35
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S)-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate with MolForge

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Related Compounds

1-[(6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-propan-2-ylurea
CID 42825327
methyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 7063225
methyl 2-[(1S)-6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8847361
methyl 2-[(1S)-2-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 11938337
methyl 2-[(1S)-6,7-dimethoxy-2-[2-(2-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 9250910
methyl 2-[2-(2-amino-3-methoxypropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 120984783
methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92711267
methyl 2-[6,7-dimethoxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55330183
methyl 2-[2-(2,5-dichlorobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55330260
methyl 2-[(1S)-2-(4-ethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501797
methyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46274604
methyl 2-[2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42999413

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[(1S)-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 94897706) is methyl 2-[(1S)-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S)-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S)-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is C=CCN1CCc2cc(OC)c(OC)cc2[C@@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(1S)-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is KGXFMLPDQUAYDA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO4/c1-5-7-18-8-6-12-9-15(20-2)16(21-3)10-13(12)14(18)11-17(19)22-4/h5,9-10,14H,1,6-8,11H2,2-4H3/t14-/m0/s1.
What are the key properties of methyl 2-[(1S)-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
methyl 2-[(1S)-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 305.37 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 94897706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).