3-[[2-benzyl-4-(4-methoxyphenyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol

C26H27NO3 — CID 66885135

IUPAC3-[[2-benzyl-4-(4-methoxyphenyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol
SMILESCOc1ccc(C2=CN(Cc3ccccc3)Cc3cc(OCCCO)ccc32)cc1
InChIInChI=1S/C26H27NO3/c1-29-23-10-8-21(9-11-23)26-19-27(17-20-6-3-2-4-7-20)18-22-16-24(12-13-25(22)26)30-15-5-14-28/h2-4,6-13,16,19,28H,5,14-15,17-18H2,1H3
InChIKeyINGLDKZEQWHEHQ-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.86
Rot. Bonds8

About 3-[[2-benzyl-4-(4-methoxyphenyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol

3-[[2-benzyl-4-(4-methoxyphenyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol (PubChem CID 66885135) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[[2-benzyl-4-(4-methoxyphenyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol.

Molecular Properties

Compound Name3-[[2-benzyl-4-(4-methoxyphenyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol
PubChem CID66885135
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name3-[[2-benzyl-4-(4-methoxyphenyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol
SMILESCOc1ccc(C2=CN(Cc3ccccc3)Cc3cc(OCCCO)ccc32)cc1
InChIInChI=1S/C26H27NO3/c1-29-23-10-8-21(9-11-23)26-19-27(17-20-6-3-2-4-7-20)18-22-16-24(12-13-25(22)26)30-15-5-14-28/h2-4,6-13,16,19,28H,5,14-15,17-18H2,1H3
InChIKeyINGLDKZEQWHEHQ-UHFFFAOYSA-N
XLogP4.86
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[2-benzyl-4-(4-methoxyphenyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol with MolForge

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Related Compounds

3-[[4-(4-methoxyphenyl)-2-(1-phenylethyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol
CID 66885554
7-methoxy-2-methyl-4-phenyl-1H-isoquinoline
CID 11601267
6-fluoro-2-[(4-methoxyphenyl)methyl]-7-phenyl-1H-isoquinoline
CID 141162048
3-[4-(4-methoxyphenyl)-2-(1-phenylethyl)isoquinolin-2-ium-7-yl]oxypropan-1-ol
CID 66885553
1-methoxy-4-(2-phenylethoxy)benzene
CID 101213669
3-[4-[(4-methoxyphenyl)diazenyl]phenoxy]propan-1-ol
CID 86231691
2-bromo-4-methoxy-1-(4-phenylmethoxyphenyl)benzene
CID 91451800
3-[[4-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-ol
CID 66898017
3-[3-(4-methoxyphenyl)phenyl]propan-1-ol
CID 69415328
5-(3-phenylpropoxy)-2,3-dihydroinden-1-one
CID 104986122
5-butoxy-2-phenylphenol
CID 70451587
3,4-bis[3,4-bis(phenylmethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]pyrrole
CID 141383099

Frequently Asked Questions

What is the IUPAC name of 3-[[2-benzyl-4-(4-methoxyphenyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol?
The IUPAC name of 3-[[2-benzyl-4-(4-methoxyphenyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol (CID 66885135) is 3-[[2-benzyl-4-(4-methoxyphenyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol.
What is the SMILES notation for 3-[[2-benzyl-4-(4-methoxyphenyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol?
The canonical SMILES for 3-[[2-benzyl-4-(4-methoxyphenyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol is COc1ccc(C2=CN(Cc3ccccc3)Cc3cc(OCCCO)ccc32)cc1.
What is the InChIKey of 3-[[2-benzyl-4-(4-methoxyphenyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol?
The InChIKey is INGLDKZEQWHEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-29-23-10-8-21(9-11-23)26-19-27(17-20-6-3-2-4-7-20)18-22-16-24(12-13-25(22)26)30-15-5-14-28/h2-4,6-13,16,19,28H,5,14-15,17-18H2,1H3.
What are the key properties of 3-[[2-benzyl-4-(4-methoxyphenyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol?
3-[[2-benzyl-4-(4-methoxyphenyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol has a molecular weight of 401.51 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-benzyl-4-(4-methoxyphenyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol is sourced from PubChem (CID 66885135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).