methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C13H17NO4 — CID 14249080

IUPACmethyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C13H17NO4/c1-16-11-6-9-4-5-14(13(15)18-3)8-10(9)7-12(11)17-2/h6-7H,4-5,8H2,1-3H3
InChIKeyBOPMAIXXJUUXJX-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.83
Rot. Bonds2

About methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 14249080) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID14249080
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C13H17NO4/c1-16-11-6-9-4-5-14(13(15)18-3)8-10(9)7-12(11)17-2/h6-7H,4-5,8H2,1-3H3
InChIKeyBOPMAIXXJUUXJX-UHFFFAOYSA-N
XLogP1.83
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110756222
N-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 43328770
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
N-hydroxy-6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 15675506
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2-(methylamino)propan-1-one
CID 62834668
methyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370976
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-propan-2-ylacetamide
CID 108983910
methyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20871848
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 4890644
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684

Frequently Asked Questions

What is the IUPAC name of methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 14249080) is methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is BOPMAIXXJUUXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-16-11-6-9-4-5-14(13(15)18-3)8-10(9)7-12(11)17-2/h6-7H,4-5,8H2,1-3H3.
What are the key properties of methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 14249080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).