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

C28H30N4O2 — CID 90241369

IUPAC1-[3-[3-(azetidin-3-yl)benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESOC(COc1cccc(-c2ccc3ncn(C4CNC4)c3c2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C28H30N4O2/c33-25(17-31-11-10-20-4-1-2-5-23(20)16-31)18-34-26-7-3-6-21(12-26)22-8-9-27-28(13-22)32(19-30-27)24-14-29-15-24/h1-9,12-13,19,24-25,29,33H,10-11,14-18H2
InChIKeyBUILFHCOJDMYMF-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.65
Rot. Bonds7

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

1-[3-[3-(azetidin-3-yl)benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (PubChem CID 90241369) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-[3-[3-(azetidin-3-yl)benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-[3-[3-(azetidin-3-yl)benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
PubChem CID90241369
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name1-[3-[3-(azetidin-3-yl)benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESOC(COc1cccc(-c2ccc3ncn(C4CNC4)c3c2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C28H30N4O2/c33-25(17-31-11-10-20-4-1-2-5-23(20)16-31)18-34-26-7-3-6-21(12-26)22-8-9-27-28(13-22)32(19-30-27)24-14-29-15-24/h1-9,12-13,19,24-25,29,33H,10-11,14-18H2
InChIKeyBUILFHCOJDMYMF-UHFFFAOYSA-N
XLogP3.65
TPSA62.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(azetidin-3-yl)benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The IUPAC name of 1-[3-[3-(azetidin-3-yl)benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (CID 90241369) is 1-[3-[3-(azetidin-3-yl)benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.
What is the SMILES notation for 1-[3-[3-(azetidin-3-yl)benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The canonical SMILES for 1-[3-[3-(azetidin-3-yl)benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is OC(COc1cccc(-c2ccc3ncn(C4CNC4)c3c2)c1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[3-[3-(azetidin-3-yl)benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The InChIKey is BUILFHCOJDMYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c33-25(17-31-11-10-20-4-1-2-5-23(20)16-31)18-34-26-7-3-6-21(12-26)22-8-9-27-28(13-22)32(19-30-27)24-14-29-15-24/h1-9,12-13,19,24-25,29,33H,10-11,14-18H2.
What are the key properties of 1-[3-[3-(azetidin-3-yl)benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
1-[3-[3-(azetidin-3-yl)benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol has a molecular weight of 454.57 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(azetidin-3-yl)benzimidazol-5-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is sourced from PubChem (CID 90241369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).