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

C29H32N4O2 — CID 86729278

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-pyrrolidin-3-ylbenzimidazol-5-yl)phenoxy]propan-2-ol
SMILESOC(COc1cccc(-c2ccc3ncn(C4CCNC4)c3c2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C29H32N4O2/c34-26(18-32-13-11-21-4-1-2-5-24(21)17-32)19-35-27-7-3-6-22(14-27)23-8-9-28-29(15-23)33(20-31-28)25-10-12-30-16-25/h1-9,14-15,20,25-26,30,34H,10-13,16-19H2
InChIKeyPFJXPWUIIXLIKQ-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.04
Rot. Bonds7

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-pyrrolidin-3-ylbenzimidazol-5-yl)phenoxy]propan-2-ol (PubChem CID 86729278) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-pyrrolidin-3-ylbenzimidazol-5-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-pyrrolidin-3-ylbenzimidazol-5-yl)phenoxy]propan-2-ol
PubChem CID86729278
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-pyrrolidin-3-ylbenzimidazol-5-yl)phenoxy]propan-2-ol
SMILESOC(COc1cccc(-c2ccc3ncn(C4CCNC4)c3c2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C29H32N4O2/c34-26(18-32-13-11-21-4-1-2-5-24(21)17-32)19-35-27-7-3-6-22(14-27)23-8-9-28-29(15-23)33(20-31-28)25-10-12-30-16-25/h1-9,14-15,20,25-26,30,34H,10-13,16-19H2
InChIKeyPFJXPWUIIXLIKQ-UHFFFAOYSA-N
XLogP4.04
TPSA62.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.04
H-Bond Donors ≤ 52
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-pyrrolidin-3-ylbenzimidazol-5-yl)phenoxy]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-pyrrolidin-3-ylbenzimidazol-5-yl)phenoxy]propan-2-ol (CID 86729278) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-pyrrolidin-3-ylbenzimidazol-5-yl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-pyrrolidin-3-ylbenzimidazol-5-yl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-pyrrolidin-3-ylbenzimidazol-5-yl)phenoxy]propan-2-ol is OC(COc1cccc(-c2ccc3ncn(C4CCNC4)c3c2)c1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-pyrrolidin-3-ylbenzimidazol-5-yl)phenoxy]propan-2-ol?
The InChIKey is PFJXPWUIIXLIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c34-26(18-32-13-11-21-4-1-2-5-24(21)17-32)19-35-27-7-3-6-22(14-27)23-8-9-28-29(15-23)33(20-31-28)25-10-12-30-16-25/h1-9,14-15,20,25-26,30,34H,10-13,16-19H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-pyrrolidin-3-ylbenzimidazol-5-yl)phenoxy]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-pyrrolidin-3-ylbenzimidazol-5-yl)phenoxy]propan-2-ol has a molecular weight of 468.60 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 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-pyrrolidin-3-ylbenzimidazol-5-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 86729278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).