methyl 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)butanoate

C16H21NO4 — CID 13144297

IUPACmethyl 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)butanoate
SMILESCOC(=O)CCCC1=NCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C16H21NO4/c1-19-14-9-11-7-8-17-13(5-4-6-16(18)21-3)12(11)10-15(14)20-2/h9-10H,4-8H2,1-3H3
InChIKeyKQWBVBKASOXVHZ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.39
Rot. Bonds6

About methyl 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)butanoate

methyl 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)butanoate (PubChem CID 13144297) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)butanoate
PubChem CID13144297
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)butanoate
SMILESCOC(=O)CCCC1=NCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C16H21NO4/c1-19-14-9-11-7-8-17-13(5-4-6-16(18)21-3)12(11)10-15(14)20-2/h9-10H,4-8H2,1-3H3
InChIKeyKQWBVBKASOXVHZ-UHFFFAOYSA-N
XLogP2.39
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)butanoate?
The IUPAC name of methyl 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)butanoate (CID 13144297) is methyl 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)butanoate.
What is the SMILES notation for methyl 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)butanoate?
The canonical SMILES for methyl 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)butanoate is COC(=O)CCCC1=NCCc2cc(OC)c(OC)cc21.
What is the InChIKey of methyl 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)butanoate?
The InChIKey is KQWBVBKASOXVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-19-14-9-11-7-8-17-13(5-4-6-16(18)21-3)12(11)10-15(14)20-2/h9-10H,4-8H2,1-3H3.
What are the key properties of methyl 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)butanoate?
methyl 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)butanoate has a molecular weight of 291.35 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)butanoate is sourced from PubChem (CID 13144297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).