1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

C27H29N3O2 — CID 90335156

IUPAC1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESCC1Cc2ccccc2CN1CC(O)COc1cccc(-c2ccc3ncn(C)c3c2)c1
InChIInChI=1S/C27H29N3O2/c1-19-12-20-6-3-4-7-23(20)15-30(19)16-24(31)17-32-25-9-5-8-21(13-25)22-10-11-26-27(14-22)29(2)18-28-26/h3-11,13-14,18-19,24,31H,12,15-17H2,1-2H3
InChIKeyUBUZZLGKOCVLAB-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.43
Rot. Bonds6

About 1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (PubChem CID 90335156) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
PubChem CID90335156
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESCC1Cc2ccccc2CN1CC(O)COc1cccc(-c2ccc3ncn(C)c3c2)c1
InChIInChI=1S/C27H29N3O2/c1-19-12-20-6-3-4-7-23(20)15-30(19)16-24(31)17-32-25-9-5-8-21(13-25)22-10-11-26-27(14-22)29(2)18-28-26/h3-11,13-14,18-19,24,31H,12,15-17H2,1-2H3
InChIKeyUBUZZLGKOCVLAB-UHFFFAOYSA-N
XLogP4.43
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(2-methylheptan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol
CID 144654953
1-[3-(3-methylimidazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166010518
1-(4-methylphenoxy)-3-(3-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 167596871
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol
CID 90335168
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylthieno[3,2-d]pyrazol-3-yl)phenoxy]propan-2-ol
CID 70037857
(3S)-2-[2-hydroxy-3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 87040204
N-[3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide;N-[3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-(3-pyridin-2-ylphenoxy)acetamide;N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-quinolin-8-yloxyacetamide;1-(1,3-dihydroisoindol-2-yl)-3-[4-[3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]propan-2-ol;(2R)-1-(1,3-dihydroisoindol-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;(2S)-1-(1,3-dihydroisoindol-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol
CID 159534710
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]propan-2-ol
CID 90241740
3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 3130415
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol
CID 59563455
1-(2-methylpyrrolidin-1-yl)-3-phenoxypropan-2-ol
CID 3125455
(3S)-N-tert-butyl-2-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 74226741

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The IUPAC name of 1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (CID 90335156) is 1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.
What is the SMILES notation for 1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The canonical SMILES for 1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is CC1Cc2ccccc2CN1CC(O)COc1cccc(-c2ccc3ncn(C)c3c2)c1.
What is the InChIKey of 1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The InChIKey is UBUZZLGKOCVLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-19-12-20-6-3-4-7-23(20)15-30(19)16-24(31)17-32-25-9-5-8-21(13-25)22-10-11-26-27(14-22)29(2)18-28-26/h3-11,13-14,18-19,24,31H,12,15-17H2,1-2H3.
What are the key properties of 1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol has a molecular weight of 427.55 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is sourced from PubChem (CID 90335156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).