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

C26H27N3O2 — CID 90248303

IUPAC(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol
SMILESCn1cnc2ccc(-c3cccc(OC[C@H](O)CN4CCc5ccccc5C4)c3)cc21
InChIInChI=1S/C26H27N3O2/c1-28-18-27-25-10-9-21(14-26(25)28)20-7-4-8-24(13-20)31-17-23(30)16-29-12-11-19-5-2-3-6-22(19)15-29/h2-10,13-14,18,23,30H,11-12,15-17H2,1H3/t23-/m1/s1
InChIKeyXOQLCVLZWLEHOX-HSZRJFAPSA-N
MW413.52 g/mol
LogP4.04
Rot. Bonds6

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

(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol (PubChem CID 90248303) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol
PubChem CID90248303
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol
SMILESCn1cnc2ccc(-c3cccc(OC[C@H](O)CN4CCc5ccccc5C4)c3)cc21
InChIInChI=1S/C26H27N3O2/c1-28-18-27-25-10-9-21(14-26(25)28)20-7-4-8-24(13-20)31-17-23(30)16-29-12-11-19-5-2-3-6-22(19)15-29/h2-10,13-14,18,23,30H,11-12,15-17H2,1H3/t23-/m1/s1
InChIKeyXOQLCVLZWLEHOX-HSZRJFAPSA-N
XLogP4.04
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol (CID 90248303) is (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol is Cn1cnc2ccc(-c3cccc(OC[C@H](O)CN4CCc5ccccc5C4)c3)cc21.
What is the InChIKey of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol?
The InChIKey is XOQLCVLZWLEHOX-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-28-18-27-25-10-9-21(14-26(25)28)20-7-4-8-24(13-20)31-17-23(30)16-29-12-11-19-5-2-3-6-22(19)15-29/h2-10,13-14,18,23,30H,11-12,15-17H2,1H3/t23-/m1/s1.
What are the key properties of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol?
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol has a molecular weight of 413.52 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 90248303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).