1-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline

C26H27NO4 — CID 13115653

IUPAC1-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
SMILESCOc1ccc(C2Cc3cc(OC)c(OC)cc3C(Cc3ccccc3)=N2)cc1OC
InChIInChI=1S/C26H27NO4/c1-28-23-11-10-18(14-24(23)29-2)21-13-19-15-25(30-3)26(31-4)16-20(19)22(27-21)12-17-8-6-5-7-9-17/h5-11,14-16,21H,12-13H2,1-4H3
InChIKeyMTWTYMFMEVUXGS-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.05
Rot. Bonds7

About 1-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline

1-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline (PubChem CID 13115653) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
PubChem CID13115653
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name1-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
SMILESCOc1ccc(C2Cc3cc(OC)c(OC)cc3C(Cc3ccccc3)=N2)cc1OC
InChIInChI=1S/C26H27NO4/c1-28-23-11-10-18(14-24(23)29-2)21-13-19-15-25(30-3)26(31-4)16-20(19)22(27-21)12-17-8-6-5-7-9-17/h5-11,14-16,21H,12-13H2,1-4H3
InChIKeyMTWTYMFMEVUXGS-UHFFFAOYSA-N
XLogP5.05
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
CID 15587283
2-benzyl-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 10902071
azane;4-benzyl-1,2-dimethoxybenzene
CID 69220644
3-chloro-1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 141159407
(1R,2S,3R)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene
CID 11091015
(1S,2R,3S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene
CID 162910470
azane;7-(3,4-dimethoxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 67741976
N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-N-phenylaniline;hydrochloride
CID 70505599
12-benzyl-4,5-dimethoxy-13-thia-10,11,15-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene
CID 10090107
2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]phenol
CID 91896144
2-(6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-1-yl)acetonitrile
CID 90727188
2,3-bis(4-methoxy-3-phenylmethoxyphenyl)oxirane
CID 14831922

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline?
The IUPAC name of 1-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline (CID 13115653) is 1-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline?
The canonical SMILES for 1-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline is COc1ccc(C2Cc3cc(OC)c(OC)cc3C(Cc3ccccc3)=N2)cc1OC.
What is the InChIKey of 1-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline?
The InChIKey is MTWTYMFMEVUXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-28-23-11-10-18(14-24(23)29-2)21-13-19-15-25(30-3)26(31-4)16-20(19)22(27-21)12-17-8-6-5-7-9-17/h5-11,14-16,21H,12-13H2,1-4H3.
What are the key properties of 1-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline?
1-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline has a molecular weight of 417.51 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline is sourced from PubChem (CID 13115653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).