3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline;hydrochloride

C19H18ClNO4 — CID 45483085

IUPAC3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline;hydrochloride
SMILESCOc1cc2cc(-c3ccc4c(c3)OCO4)nc(C)c2cc1OC.Cl
InChIInChI=1S/C19H17NO4.ClH/c1-11-14-9-18(22-3)17(21-2)8-13(14)6-15(20-11)12-4-5-16-19(7-12)24-10-23-16;/h4-9H,10H2,1-3H3;1H
InChIKeyBSCSESXCGATPJQ-UHFFFAOYSA-N
MW359.81 g/mol
LogP4.38
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline;hydrochloride

3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline;hydrochloride (PubChem CID 45483085) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline;hydrochloride.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline;hydrochloride
PubChem CID45483085
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline;hydrochloride
SMILESCOc1cc2cc(-c3ccc4c(c3)OCO4)nc(C)c2cc1OC.Cl
InChIInChI=1S/C19H17NO4.ClH/c1-11-14-9-18(22-3)17(21-2)8-13(14)6-15(20-11)12-4-5-16-19(7-12)24-10-23-16;/h4-9H,10H2,1-3H3;1H
InChIKeyBSCSESXCGATPJQ-UHFFFAOYSA-N
XLogP4.38
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline;hydrochloride?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline;hydrochloride (CID 45483085) is 3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline;hydrochloride.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline;hydrochloride?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline;hydrochloride is COc1cc2cc(-c3ccc4c(c3)OCO4)nc(C)c2cc1OC.Cl.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline;hydrochloride?
The InChIKey is BSCSESXCGATPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4.ClH/c1-11-14-9-18(22-3)17(21-2)8-13(14)6-15(20-11)12-4-5-16-19(7-12)24-10-23-16;/h4-9H,10H2,1-3H3;1H.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline;hydrochloride?
3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline;hydrochloride has a molecular weight of 359.81 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline;hydrochloride is sourced from PubChem (CID 45483085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).