1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline

C24H31NO4 — CID 13492

IUPAC1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline
SMILESCCOc1ccc(CC2=NCCc3cc(OCC)c(OCC)cc32)cc1OCC
InChIInChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,14-16H,5-8,11-13H2,1-4H3
InChIKeyNCVXEYAKRVJMTQ-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.87
Rot. Bonds10

About 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline

1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline (PubChem CID 13492) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline
PubChem CID13492
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline
SMILESCCOc1ccc(CC2=NCCc3cc(OCC)c(OCC)cc32)cc1OCC
InChIInChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,14-16H,5-8,11-13H2,1-4H3
InChIKeyNCVXEYAKRVJMTQ-UHFFFAOYSA-N
XLogP4.87
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Tofisopam
CID 5502
Dextofisopam
CID 204105
1-((3,4-Dimethoxyphenyl)methyl)-3,4-dihydro-6,7-dimethoxyisoquinoline
CID 22176
Levotofisopam
CID 7048810
3,4-Dihydro-6,7-dimethoxyisoquinoline
CID 30058
6,7-Dimethoxy-1-phenyl-3,4-dihydroisoquinoline
CID 622378
3,4-Dihydro-6,7-dimethoxy-1-methylisoquinoline
CID 22652
Diproteverine
CID 50463
1-(2,6-Dichlorophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 334136
1-(3,4-Dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 429249
6,7-Dimethoxy-1-(4-methoxyphenyl)-3,4-dihydroisoquinoline
CID 872504
6,7-Dimethoxy-1-(2-phenylethyl)-3,4-dihydroisoquinoline
CID 3766962

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline?
The IUPAC name of 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline (CID 13492) is 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline?
The canonical SMILES for 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline is CCOc1ccc(CC2=NCCc3cc(OCC)c(OCC)cc32)cc1OCC.
What is the InChIKey of 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline?
The InChIKey is NCVXEYAKRVJMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,14-16H,5-8,11-13H2,1-4H3.
What are the key properties of 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline?
1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline has a molecular weight of 397.52 g/mol, XLogP of 4.87, 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-diethoxy-3,4-dihydroisoquinoline is sourced from PubChem (CID 13492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).