6,7-diethoxy-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline

C25H35NO4 — CID 5178474

IUPAC6,7-diethoxy-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(OCCC(C)C)c(OC)c1)NCC2
InChIInChI=1S/C25H35NO4/c1-6-28-23-14-18-10-12-26-25(20(18)16-24(23)29-7-2)19-8-9-21(22(15-19)27-5)30-13-11-17(3)4/h8-9,14-17,25-26H,6-7,10-13H2,1-5H3
InChIKeyKHIBJLYHGBMSHT-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.15
Rot. Bonds10

About 6,7-diethoxy-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline

6,7-diethoxy-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 5178474) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is 6,7-diethoxy-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6,7-diethoxy-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID5178474
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC Name6,7-diethoxy-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(OCCC(C)C)c(OC)c1)NCC2
InChIInChI=1S/C25H35NO4/c1-6-28-23-14-18-10-12-26-25(20(18)16-24(23)29-7-2)19-8-9-21(22(15-19)27-5)30-13-11-17(3)4/h8-9,14-17,25-26H,6-7,10-13H2,1-5H3
InChIKeyKHIBJLYHGBMSHT-UHFFFAOYSA-N
XLogP5.15
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 4318685
1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3351200
(1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 729177
(2R)-2-[4-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenoxy]propanoic acid
CID 1273069
6,7-diethoxy-1-(4-fluoro-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4662563
6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4530162
4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol
CID 672690
5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol
CID 672700
1-(4-bromophenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 5105093
1-(3-tert-butyl-4-methoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3931167
1-(4-chlorophenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 90485258
(1S)-1-(3,4-dimethylphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 672749

Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6,7-diethoxy-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline (CID 5178474) is 6,7-diethoxy-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6,7-diethoxy-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6,7-diethoxy-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline is CCOc1cc2c(cc1OCC)C(c1ccc(OCCC(C)C)c(OC)c1)NCC2.
What is the InChIKey of 6,7-diethoxy-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is KHIBJLYHGBMSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO4/c1-6-28-23-14-18-10-12-26-25(20(18)16-24(23)29-7-2)19-8-9-21(22(15-19)27-5)30-13-11-17(3)4/h8-9,14-17,25-26H,6-7,10-13H2,1-5H3.
What are the key properties of 6,7-diethoxy-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline?
6,7-diethoxy-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 413.56 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 5178474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).