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

C29H32N4O2 — CID 86729283

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylazetidin-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol
SMILESCN1CC(n2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)C1
InChIInChI=1S/C29H32N4O2/c1-31-16-25(17-31)33-20-30-28-10-9-23(14-29(28)33)22-7-4-8-27(13-22)35-19-26(34)18-32-12-11-21-5-2-3-6-24(21)15-32/h2-10,13-14,20,25-26,34H,11-12,15-19H2,1H3
InChIKeyYPTZIDFWKPTLSX-UHFFFAOYSA-N
MW468.60 g/mol
LogP3.99
Rot. Bonds7

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylazetidin-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol (PubChem CID 86729283) 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-(1-methylazetidin-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylazetidin-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol
PubChem CID86729283
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylazetidin-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol
SMILESCN1CC(n2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)C1
InChIInChI=1S/C29H32N4O2/c1-31-16-25(17-31)33-20-30-28-10-9-23(14-29(28)33)22-7-4-8-27(13-22)35-19-26(34)18-32-12-11-21-5-2-3-6-24(21)15-32/h2-10,13-14,20,25-26,34H,11-12,15-19H2,1H3
InChIKeyYPTZIDFWKPTLSX-UHFFFAOYSA-N
XLogP3.99
TPSA53.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.99
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-(1-methylazetidin-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylazetidin-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol (CID 86729283) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylazetidin-3-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-(1-methylazetidin-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylazetidin-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol is CN1CC(n2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylazetidin-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol?
The InChIKey is YPTZIDFWKPTLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-31-16-25(17-31)33-20-30-28-10-9-23(14-29(28)33)22-7-4-8-27(13-22)35-19-26(34)18-32-12-11-21-5-2-3-6-24(21)15-32/h2-10,13-14,20,25-26,34H,11-12,15-19H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylazetidin-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylazetidin-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol has a molecular weight of 468.60 g/mol, XLogP of 3.99, 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-(1-methylazetidin-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 86729283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).