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

C30H33N3O3 — CID 90241507

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol
SMILESOC(COc1cccc(-c2ccc3ncn(C4CCOCC4)c3c2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C30H33N3O3/c34-27(19-32-13-10-22-4-1-2-5-25(22)18-32)20-36-28-7-3-6-23(16-28)24-8-9-29-30(17-24)33(21-31-29)26-11-14-35-15-12-26/h1-9,16-17,21,26-27,34H,10-15,18-20H2
InChIKeyRKHWHWINOLDREA-UHFFFAOYSA-N
MW483.61 g/mol
LogP4.85
Rot. Bonds7

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol (PubChem CID 90241507) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol
PubChem CID90241507
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol
SMILESOC(COc1cccc(-c2ccc3ncn(C4CCOCC4)c3c2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C30H33N3O3/c34-27(19-32-13-10-22-4-1-2-5-25(22)18-32)20-36-28-7-3-6-23(16-28)24-8-9-29-30(17-24)33(21-31-29)26-11-14-35-15-12-26/h1-9,16-17,21,26-27,34H,10-15,18-20H2
InChIKeyRKHWHWINOLDREA-UHFFFAOYSA-N
XLogP4.85
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol (CID 90241507) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol is OC(COc1cccc(-c2ccc3ncn(C4CCOCC4)c3c2)c1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol?
The InChIKey is RKHWHWINOLDREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c34-27(19-32-13-10-22-4-1-2-5-25(22)18-32)20-36-28-7-3-6-23(16-28)24-8-9-29-30(17-24)33(21-31-29)26-11-14-35-15-12-26/h1-9,16-17,21,26-27,34H,10-15,18-20H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol has a molecular weight of 483.61 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 90241507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).