(R)-(1,3-dimethylazetidin-3-yl)-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol

C25H33N3O2 — CID 157025852

IUPAC(R)-(1,3-dimethylazetidin-3-yl)-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
SMILESCC(C)c1ccc([C@](O)(c2cncc(N3CC4CC(C3)O4)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C25H33N3O2/c1-17(2)18-5-7-19(8-6-18)25(29,24(3)15-27(4)16-24)20-9-21(12-26-11-20)28-13-22-10-23(14-28)30-22/h5-9,11-12,17,22-23,29H,10,13-16H2,1-4H3/t22?,23?,25-/m0/s1
InChIKeyAHOQXRFNCNSBMO-RVMZIBIISA-N
MW407.56 g/mol
LogP3.37
Rot. Bonds5

About (R)-(1,3-dimethylazetidin-3-yl)-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol

(R)-(1,3-dimethylazetidin-3-yl)-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol (PubChem CID 157025852) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is (R)-(1,3-dimethylazetidin-3-yl)-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol.

Molecular Properties

Compound Name(R)-(1,3-dimethylazetidin-3-yl)-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
PubChem CID157025852
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name(R)-(1,3-dimethylazetidin-3-yl)-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
SMILESCC(C)c1ccc([C@](O)(c2cncc(N3CC4CC(C3)O4)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C25H33N3O2/c1-17(2)18-5-7-19(8-6-18)25(29,24(3)15-27(4)16-24)20-9-21(12-26-11-20)28-13-22-10-23(14-28)30-22/h5-9,11-12,17,22-23,29H,10,13-16H2,1-4H3/t22?,23?,25-/m0/s1
InChIKeyAHOQXRFNCNSBMO-RVMZIBIISA-N
XLogP3.37
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (R)-(1,3-dimethylazetidin-3-yl)-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (R)-(1,3-dimethylazetidin-3-yl)-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol?
The IUPAC name of (R)-(1,3-dimethylazetidin-3-yl)-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol (CID 157025852) is (R)-(1,3-dimethylazetidin-3-yl)-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol.
What is the SMILES notation for (R)-(1,3-dimethylazetidin-3-yl)-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol?
The canonical SMILES for (R)-(1,3-dimethylazetidin-3-yl)-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol is CC(C)c1ccc([C@](O)(c2cncc(N3CC4CC(C3)O4)c2)C2(C)CN(C)C2)cc1.
What is the InChIKey of (R)-(1,3-dimethylazetidin-3-yl)-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol?
The InChIKey is AHOQXRFNCNSBMO-RVMZIBIISA-N. The full InChI is InChI=1S/C25H33N3O2/c1-17(2)18-5-7-19(8-6-18)25(29,24(3)15-27(4)16-24)20-9-21(12-26-11-20)28-13-22-10-23(14-28)30-22/h5-9,11-12,17,22-23,29H,10,13-16H2,1-4H3/t22?,23?,25-/m0/s1.
What are the key properties of (R)-(1,3-dimethylazetidin-3-yl)-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol?
(R)-(1,3-dimethylazetidin-3-yl)-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol has a molecular weight of 407.56 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(1,3-dimethylazetidin-3-yl)-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol is sourced from PubChem (CID 157025852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).