(R)-(1,3-dimethylazetidin-3-yl)-[5-(2-phenylmethoxyethyl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol

C29H36N2O2 — CID 157026534

IUPAC(R)-(1,3-dimethylazetidin-3-yl)-[5-(2-phenylmethoxyethyl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
SMILESCC(C)c1ccc([C@](O)(c2cncc(CCOCc3ccccc3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C29H36N2O2/c1-22(2)25-10-12-26(13-11-25)29(32,28(3)20-31(4)21-28)27-16-24(17-30-18-27)14-15-33-19-23-8-6-5-7-9-23/h5-13,16-18,22,32H,14-15,19-21H2,1-4H3/t29-/m0/s1
InChIKeyMVNGPXXKJPPSHI-LJAQVGFWSA-N
MW444.62 g/mol
LogP5.15
Rot. Bonds9

About (R)-(1,3-dimethylazetidin-3-yl)-[5-(2-phenylmethoxyethyl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol

(R)-(1,3-dimethylazetidin-3-yl)-[5-(2-phenylmethoxyethyl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol (PubChem CID 157026534) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is (R)-(1,3-dimethylazetidin-3-yl)-[5-(2-phenylmethoxyethyl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol.

Molecular Properties

Compound Name(R)-(1,3-dimethylazetidin-3-yl)-[5-(2-phenylmethoxyethyl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
PubChem CID157026534
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Name(R)-(1,3-dimethylazetidin-3-yl)-[5-(2-phenylmethoxyethyl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
SMILESCC(C)c1ccc([C@](O)(c2cncc(CCOCc3ccccc3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C29H36N2O2/c1-22(2)25-10-12-26(13-11-25)29(32,28(3)20-31(4)21-28)27-16-24(17-30-18-27)14-15-33-19-23-8-6-5-7-9-23/h5-13,16-18,22,32H,14-15,19-21H2,1-4H3/t29-/m0/s1
InChIKeyMVNGPXXKJPPSHI-LJAQVGFWSA-N
XLogP5.15
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (R)-(1,3-dimethylazetidin-3-yl)-[5-(2-phenylmethoxyethyl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol?
The IUPAC name of (R)-(1,3-dimethylazetidin-3-yl)-[5-(2-phenylmethoxyethyl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol (CID 157026534) is (R)-(1,3-dimethylazetidin-3-yl)-[5-(2-phenylmethoxyethyl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol.
What is the SMILES notation for (R)-(1,3-dimethylazetidin-3-yl)-[5-(2-phenylmethoxyethyl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol?
The canonical SMILES for (R)-(1,3-dimethylazetidin-3-yl)-[5-(2-phenylmethoxyethyl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol is CC(C)c1ccc([C@](O)(c2cncc(CCOCc3ccccc3)c2)C2(C)CN(C)C2)cc1.
What is the InChIKey of (R)-(1,3-dimethylazetidin-3-yl)-[5-(2-phenylmethoxyethyl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol?
The InChIKey is MVNGPXXKJPPSHI-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-22(2)25-10-12-26(13-11-25)29(32,28(3)20-31(4)21-28)27-16-24(17-30-18-27)14-15-33-19-23-8-6-5-7-9-23/h5-13,16-18,22,32H,14-15,19-21H2,1-4H3/t29-/m0/s1.
What are the key properties of (R)-(1,3-dimethylazetidin-3-yl)-[5-(2-phenylmethoxyethyl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol?
(R)-(1,3-dimethylazetidin-3-yl)-[5-(2-phenylmethoxyethyl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol has a molecular weight of 444.62 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(1,3-dimethylazetidin-3-yl)-[5-(2-phenylmethoxyethyl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol is sourced from PubChem (CID 157026534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).