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

C21H24N2O5 — CID 8760683

IUPACmethyl 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCc3cc(OC)c(OC)cc3C2)cc1
InChIInChI=1S/C21H24N2O5/c1-26-18-10-15-8-9-23(12-16(15)11-19(18)27-2)13-20(24)22-17-6-4-14(5-7-17)21(25)28-3/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,22,24)
InChIKeyQXGRVRHEXZOMRP-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.49
Rot. Bonds6

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

methyl 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate (PubChem CID 8760683) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is methyl 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate
PubChem CID8760683
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Namemethyl 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCc3cc(OC)c(OC)cc3C2)cc1
InChIInChI=1S/C21H24N2O5/c1-26-18-10-15-8-9-23(12-16(15)11-19(18)27-2)13-20(24)22-17-6-4-14(5-7-17)21(25)28-3/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,22,24)
InChIKeyQXGRVRHEXZOMRP-UHFFFAOYSA-N
XLogP2.49
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 4899379
4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-diethylbenzamide
CID 4893522
N-[4-(difluoromethoxy)phenyl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8760808
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetohydrazide
CID 30617763
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)propanamide
CID 109031268
methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 8721055
methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate
CID 558416
4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 2439104
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 8760829
methyl 4-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 566860
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenoxyphenyl)acetamide
CID 27197068
2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 60585254

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate (CID 8760683) is methyl 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2CCc3cc(OC)c(OC)cc3C2)cc1.
What is the InChIKey of methyl 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate?
The InChIKey is QXGRVRHEXZOMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-26-18-10-15-8-9-23(12-16(15)11-19(18)27-2)13-20(24)22-17-6-4-14(5-7-17)21(25)28-3/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,22,24).
What are the key properties of methyl 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate?
methyl 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate has a molecular weight of 384.43 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 8760683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).