1-(1,3-benzodioxol-4-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride

C20H24ClNO4 — CID 90485253

IUPAC1-(1,3-benzodioxol-4-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
SMILESCCOc1cc2c(cc1OCC)C(c1cccc3c1OCO3)NCC2.Cl
InChIInChI=1S/C20H23NO4.ClH/c1-3-22-17-10-13-8-9-21-19(15(13)11-18(17)23-4-2)14-6-5-7-16-20(14)25-12-24-16;/h5-7,10-11,19,21H,3-4,8-9,12H2,1-2H3;1H
InChIKeyOELIZJLVBWCPFV-UHFFFAOYSA-N
MW377.87 g/mol
LogP3.87
Rot. Bonds5

About 1-(1,3-benzodioxol-4-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride

1-(1,3-benzodioxol-4-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride (PubChem CID 90485253) has the molecular formula C20H24ClNO4 and a molecular weight of 377.87 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-4-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-4-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
PubChem CID90485253
Molecular FormulaC20H24ClNO4
Molecular Weight377.87 g/mol
Exact Mass377.14
IUPAC Name1-(1,3-benzodioxol-4-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
SMILESCCOc1cc2c(cc1OCC)C(c1cccc3c1OCO3)NCC2.Cl
InChIInChI=1S/C20H23NO4.ClH/c1-3-22-17-10-13-8-9-21-19(15(13)11-18(17)23-4-2)14-6-5-7-16-20(14)25-12-24-16;/h5-7,10-11,19,21H,3-4,8-9,12H2,1-2H3;1H
InChIKeyOELIZJLVBWCPFV-UHFFFAOYSA-N
XLogP3.87
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-4-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-4-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride (CID 90485253) is 1-(1,3-benzodioxol-4-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-4-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-4-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride is CCOc1cc2c(cc1OCC)C(c1cccc3c1OCO3)NCC2.Cl.
What is the InChIKey of 1-(1,3-benzodioxol-4-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The InChIKey is OELIZJLVBWCPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4.ClH/c1-3-22-17-10-13-8-9-21-19(15(13)11-18(17)23-4-2)14-6-5-7-16-20(14)25-12-24-16;/h5-7,10-11,19,21H,3-4,8-9,12H2,1-2H3;1H.
What are the key properties of 1-(1,3-benzodioxol-4-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
1-(1,3-benzodioxol-4-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride has a molecular weight of 377.87 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-4-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride is sourced from PubChem (CID 90485253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).