1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

C19H21NO4 — CID 3132927

IUPAC1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(c1ccc3c(c1)OCO3)N(C)CC2
InChIInChI=1S/C19H21NO4/c1-20-7-6-12-8-16(21-2)17(22-3)10-14(12)19(20)13-4-5-15-18(9-13)24-11-23-15/h4-5,8-10,19H,6-7,11H2,1-3H3
InChIKeyJFTOOEZYKZTOEX-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.01
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 3132927) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID3132927
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(c1ccc3c(c1)OCO3)N(C)CC2
InChIInChI=1S/C19H21NO4/c1-20-7-6-12-8-16(21-2)17(22-3)10-14(12)19(20)13-4-5-15-18(9-13)24-11-23-15/h4-5,8-10,19H,6-7,11H2,1-3H3
InChIKeyJFTOOEZYKZTOEX-UHFFFAOYSA-N
XLogP3.01
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline (CID 3132927) is 1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)C(c1ccc3c(c1)OCO3)N(C)CC2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is JFTOOEZYKZTOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-20-7-6-12-8-16(21-2)17(22-3)10-14(12)19(20)13-4-5-15-18(9-13)24-11-23-15/h4-5,8-10,19H,6-7,11H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 327.38 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 3132927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).