1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;hydrochloride

C26H36ClNO4 — CID 3052867

IUPAC1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;hydrochloride
SMILESCCOc1ccc(CC2=NCCc3cc(OC(C)C)c(OC(C)C)cc32)cc1OCC.Cl
InChIInChI=1S/C26H35NO4.ClH/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22;/h9-10,14-18H,7-8,11-13H2,1-6H3;1H
InChIKeyAWQPJKUSDUHYIX-UHFFFAOYSA-N
MW462.03 g/mol
LogP6.07
Rot. Bonds10

About 1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;hydrochloride

1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;hydrochloride (PubChem CID 3052867) has the molecular formula C26H36ClNO4 and a molecular weight of 462.03 g/mol. Its IUPAC name is 1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;hydrochloride.

Molecular Properties

Compound Name1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;hydrochloride
PubChem CID3052867
Molecular FormulaC26H36ClNO4
Molecular Weight462.03 g/mol
Exact Mass461.23
IUPAC Name1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;hydrochloride
SMILESCCOc1ccc(CC2=NCCc3cc(OC(C)C)c(OC(C)C)cc32)cc1OCC.Cl
InChIInChI=1S/C26H35NO4.ClH/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22;/h9-10,14-18H,7-8,11-13H2,1-6H3;1H
InChIKeyAWQPJKUSDUHYIX-UHFFFAOYSA-N
XLogP6.07
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.03
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;hydrochloride?
The IUPAC name of 1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;hydrochloride (CID 3052867) is 1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;hydrochloride.
What is the SMILES notation for 1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;hydrochloride?
The canonical SMILES for 1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;hydrochloride is CCOc1ccc(CC2=NCCc3cc(OC(C)C)c(OC(C)C)cc32)cc1OCC.Cl.
What is the InChIKey of 1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;hydrochloride?
The InChIKey is AWQPJKUSDUHYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4.ClH/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22;/h9-10,14-18H,7-8,11-13H2,1-6H3;1H.
What are the key properties of 1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;hydrochloride?
1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;hydrochloride has a molecular weight of 462.03 g/mol, XLogP of 6.07, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;hydrochloride is sourced from PubChem (CID 3052867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).