1-[(3,4-diethoxyphenyl)methyl]-6,7-dipropoxy-3,4-dihydroisoquinoline;hydrochloride

C26H36ClNO4 — CID 3052870

IUPAC1-[(3,4-diethoxyphenyl)methyl]-6,7-dipropoxy-3,4-dihydroisoquinoline;hydrochloride
SMILESCCCOc1cc2c(cc1OCCC)C(Cc1ccc(OCC)c(OCC)c1)=NCC2.Cl
InChIInChI=1S/C26H35NO4.ClH/c1-5-13-30-25-17-20-11-12-27-22(21(20)18-26(25)31-14-6-2)15-19-9-10-23(28-7-3)24(16-19)29-8-4;/h9-10,16-18H,5-8,11-15H2,1-4H3;1H
InChIKeyRCVOOZYBUWSGMK-UHFFFAOYSA-N
MW462.03 g/mol
LogP6.07
Rot. Bonds12

About 1-[(3,4-diethoxyphenyl)methyl]-6,7-dipropoxy-3,4-dihydroisoquinoline;hydrochloride

1-[(3,4-diethoxyphenyl)methyl]-6,7-dipropoxy-3,4-dihydroisoquinoline;hydrochloride (PubChem CID 3052870) 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-dipropoxy-3,4-dihydroisoquinoline;hydrochloride.

Molecular Properties

Compound Name1-[(3,4-diethoxyphenyl)methyl]-6,7-dipropoxy-3,4-dihydroisoquinoline;hydrochloride
PubChem CID3052870
Molecular FormulaC26H36ClNO4
Molecular Weight462.03 g/mol
Exact Mass461.23
IUPAC Name1-[(3,4-diethoxyphenyl)methyl]-6,7-dipropoxy-3,4-dihydroisoquinoline;hydrochloride
SMILESCCCOc1cc2c(cc1OCCC)C(Cc1ccc(OCC)c(OCC)c1)=NCC2.Cl
InChIInChI=1S/C26H35NO4.ClH/c1-5-13-30-25-17-20-11-12-27-22(21(20)18-26(25)31-14-6-2)15-19-9-10-23(28-7-3)24(16-19)29-8-4;/h9-10,16-18H,5-8,11-15H2,1-4H3;1H
InChIKeyRCVOOZYBUWSGMK-UHFFFAOYSA-N
XLogP6.07
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-diethoxyphenyl)methyl]-6,7-dipropoxy-3,4-dihydroisoquinoline;hydrochloride?
The IUPAC name of 1-[(3,4-diethoxyphenyl)methyl]-6,7-dipropoxy-3,4-dihydroisoquinoline;hydrochloride (CID 3052870) is 1-[(3,4-diethoxyphenyl)methyl]-6,7-dipropoxy-3,4-dihydroisoquinoline;hydrochloride.
What is the SMILES notation for 1-[(3,4-diethoxyphenyl)methyl]-6,7-dipropoxy-3,4-dihydroisoquinoline;hydrochloride?
The canonical SMILES for 1-[(3,4-diethoxyphenyl)methyl]-6,7-dipropoxy-3,4-dihydroisoquinoline;hydrochloride is CCCOc1cc2c(cc1OCCC)C(Cc1ccc(OCC)c(OCC)c1)=NCC2.Cl.
What is the InChIKey of 1-[(3,4-diethoxyphenyl)methyl]-6,7-dipropoxy-3,4-dihydroisoquinoline;hydrochloride?
The InChIKey is RCVOOZYBUWSGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4.ClH/c1-5-13-30-25-17-20-11-12-27-22(21(20)18-26(25)31-14-6-2)15-19-9-10-23(28-7-3)24(16-19)29-8-4;/h9-10,16-18H,5-8,11-15H2,1-4H3;1H.
What are the key properties of 1-[(3,4-diethoxyphenyl)methyl]-6,7-dipropoxy-3,4-dihydroisoquinoline;hydrochloride?
1-[(3,4-diethoxyphenyl)methyl]-6,7-dipropoxy-3,4-dihydroisoquinoline;hydrochloride has a molecular weight of 462.03 g/mol, XLogP of 6.07, 12 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-dipropoxy-3,4-dihydroisoquinoline;hydrochloride is sourced from PubChem (CID 3052870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).