methyl 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate

C20H22N2O5 — CID 4997667

IUPACmethyl 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCc3cc(OC)c(OC)cc3C2)c1
InChIInChI=1S/C20H22N2O5/c1-25-17-10-13-7-8-22(12-15(13)11-18(17)26-2)20(24)21-16-6-4-5-14(9-16)19(23)27-3/h4-6,9-11H,7-8,12H2,1-3H3,(H,21,24)
InChIKeyCPDPOFUMWXWRMO-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.08
Rot. Bonds4

About methyl 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate

methyl 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate (PubChem CID 4997667) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate
PubChem CID4997667
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namemethyl 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCc3cc(OC)c(OC)cc3C2)c1
InChIInChI=1S/C20H22N2O5/c1-25-17-10-13-7-8-22(12-15(13)11-18(17)26-2)20(24)21-16-6-4-5-14(9-16)19(23)27-3/h4-6,9-11H,7-8,12H2,1-3H3,(H,21,24)
InChIKeyCPDPOFUMWXWRMO-UHFFFAOYSA-N
XLogP3.08
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

6,7-dimethoxy-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 27869928
methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 55754615
[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]urea
CID 26284086
methyl 3-(pyrrolidine-1-carbonylamino)benzoate
CID 39732853
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86902355
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
6,7-dimethoxy-N-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 125167835
N-(3-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108951413
methyl 3-[[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]amino]benzoate
CID 4585188
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide
CID 108951390
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 38447933
N-[3-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]phenyl]acetamide
CID 109031226

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate (CID 4997667) is methyl 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate is COC(=O)c1cccc(NC(=O)N2CCc3cc(OC)c(OC)cc3C2)c1.
What is the InChIKey of methyl 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate?
The InChIKey is CPDPOFUMWXWRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-25-17-10-13-7-8-22(12-15(13)11-18(17)26-2)20(24)21-16-6-4-5-14(9-16)19(23)27-3/h4-6,9-11H,7-8,12H2,1-3H3,(H,21,24).
What are the key properties of methyl 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate?
methyl 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate has a molecular weight of 370.41 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate is sourced from PubChem (CID 4997667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).