methyl 2-[2-(2-amino-3-methoxypropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C18H26N2O6 — CID 120984783

IUPACmethyl 2-[2-(2-amino-3-methoxypropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOCC(N)C(=O)N1CCc2cc(OC)c(OC)cc2C1CC(=O)OC
InChIInChI=1S/C18H26N2O6/c1-23-10-13(19)18(22)20-6-5-11-7-15(24-2)16(25-3)8-12(11)14(20)9-17(21)26-4/h7-8,13-14H,5-6,9-10,19H2,1-4H3
InChIKeyOPUFNJXTXOVHNX-UHFFFAOYSA-N
MW366.41 g/mol
LogP0.67
Rot. Bonds7

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

methyl 2-[2-(2-amino-3-methoxypropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 120984783) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is methyl 2-[2-(2-amino-3-methoxypropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-amino-3-methoxypropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID120984783
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Namemethyl 2-[2-(2-amino-3-methoxypropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOCC(N)C(=O)N1CCc2cc(OC)c(OC)cc2C1CC(=O)OC
InChIInChI=1S/C18H26N2O6/c1-23-10-13(19)18(22)20-6-5-11-7-15(24-2)16(25-3)8-12(11)14(20)9-17(21)26-4/h7-8,13-14H,5-6,9-10,19H2,1-4H3
InChIKeyOPUFNJXTXOVHNX-UHFFFAOYSA-N
XLogP0.67
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[(1R)-2-[5-(carbamoylamino)pentanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 97206719
methyl 2-[2-[3-(ethoxycarbonylamino)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 75389905
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-(4-chlorophenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42895685
2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride
CID 120983721
methyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 7063225
methyl 2-[(1R)-2-[(4-chlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 9166517
methyl 2-[(1R)-2-(3-chlorobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501761
methyl 2-[(1S)-2-[2-(2,3-dimethylphenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501745
methyl 2-[2-(4-ethyl-5-methylthiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55330375
methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92711267

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-amino-3-methoxypropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[2-(2-amino-3-methoxypropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 120984783) is methyl 2-[2-(2-amino-3-methoxypropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2-amino-3-methoxypropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[2-(2-amino-3-methoxypropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COCC(N)C(=O)N1CCc2cc(OC)c(OC)cc2C1CC(=O)OC.
What is the InChIKey of methyl 2-[2-(2-amino-3-methoxypropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is OPUFNJXTXOVHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-23-10-13(19)18(22)20-6-5-11-7-15(24-2)16(25-3)8-12(11)14(20)9-17(21)26-4/h7-8,13-14H,5-6,9-10,19H2,1-4H3.
What are the key properties of methyl 2-[2-(2-amino-3-methoxypropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
methyl 2-[2-(2-amino-3-methoxypropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 366.41 g/mol, XLogP of 0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-amino-3-methoxypropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 120984783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).