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

C20H23NO4 — CID 11405101

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(Cc1ccc3c(c1)OCO3)N(C)CC2
InChIInChI=1S/C20H23NO4/c1-21-7-6-14-10-18(22-2)19(23-3)11-15(14)16(21)8-13-4-5-17-20(9-13)25-12-24-17/h4-5,9-11,16H,6-8,12H2,1-3H3
InChIKeyMTXCEBJJKJATFS-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.20
Rot. Bonds4

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

1-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 11405101) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID11405101
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(Cc1ccc3c(c1)OCO3)N(C)CC2
InChIInChI=1S/C20H23NO4/c1-21-7-6-14-10-18(22-2)19(23-3)11-15(14)16(21)8-13-4-5-17-20(9-13)25-12-24-17/h4-5,9-11,16H,6-8,12H2,1-3H3
InChIKeyMTXCEBJJKJATFS-UHFFFAOYSA-N
XLogP3.20
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.20
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-ylmethyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline (CID 11405101) is 1-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)C(Cc1ccc3c(c1)OCO3)N(C)CC2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is MTXCEBJJKJATFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-21-7-6-14-10-18(22-2)19(23-3)11-15(14)16(21)8-13-4-5-17-20(9-13)25-12-24-17/h4-5,9-11,16H,6-8,12H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
1-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 341.41 g/mol, XLogP of 3.20, 4 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-ylmethyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11405101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).