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

C20H21NO5 — CID 55754615

IUPACmethyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)c1
InChIInChI=1S/C20H21NO5/c1-24-17-10-13-7-8-21(12-16(13)11-18(17)25-2)19(22)14-5-4-6-15(9-14)20(23)26-3/h4-6,9-11H,7-8,12H2,1-3H3
InChIKeyCHUZLGYLELOWRV-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.69
Rot. Bonds4

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

methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate (PubChem CID 55754615) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
PubChem CID55754615
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Namemethyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)c1
InChIInChI=1S/C20H21NO5/c1-24-17-10-13-7-8-21(12-16(13)11-18(17)25-2)19(22)14-5-4-6-15(9-14)20(23)26-3/h4-6,9-11H,7-8,12H2,1-3H3
InChIKeyCHUZLGYLELOWRV-UHFFFAOYSA-N
XLogP2.69
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
methyl 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate
CID 4997667
[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]urea
CID 26284086
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(methoxymethyl)phenyl]methanone
CID 38209435
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 38408399
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-quinoxalin-6-ylmethanone
CID 110690549
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 38447933
[4-(aminomethyl)phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119266159
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)fluoren-9-one
CID 42093802
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylnaphthalen-2-yl)methanone
CID 175966427

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate?
The IUPAC name of methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate (CID 55754615) is methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate.
What is the SMILES notation for methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate?
The canonical SMILES for methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate is COC(=O)c1cccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)c1.
What is the InChIKey of methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate?
The InChIKey is CHUZLGYLELOWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-24-17-10-13-7-8-21(12-16(13)11-18(17)25-2)19(22)14-5-4-6-15(9-14)20(23)26-3/h4-6,9-11H,7-8,12H2,1-3H3.
What are the key properties of methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate?
methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate has a molecular weight of 355.39 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 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)benzoate is sourced from PubChem (CID 55754615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).