1-[4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-methylimidazolidin-2-one

C29H38N4O2 — CID 166525472

IUPAC1-[4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-methylimidazolidin-2-one
SMILESCC(C)c1ccc([C@](O)(c2cncc(C#CC(C)(C)N3CCN(C)C3=O)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C29H38N4O2/c1-21(2)23-8-10-24(11-9-23)29(35,28(5)19-31(6)20-28)25-16-22(17-30-18-25)12-13-27(3,4)33-15-14-32(7)26(33)34/h8-11,16-18,21,35H,14-15,19-20H2,1-7H3/t29-/m0/s1
InChIKeyORLUEQMCVYOJTI-LJAQVGFWSA-N
MW474.65 g/mol
LogP3.89
Rot. Bonds5

About 1-[4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-methylimidazolidin-2-one

1-[4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-methylimidazolidin-2-one (PubChem CID 166525472) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is 1-[4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-methylimidazolidin-2-one.

Molecular Properties

Compound Name1-[4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-methylimidazolidin-2-one
PubChem CID166525472
Molecular FormulaC29H38N4O2
Molecular Weight474.65 g/mol
Exact Mass474.30
IUPAC Name1-[4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-methylimidazolidin-2-one
SMILESCC(C)c1ccc([C@](O)(c2cncc(C#CC(C)(C)N3CCN(C)C3=O)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C29H38N4O2/c1-21(2)23-8-10-24(11-9-23)29(35,28(5)19-31(6)20-28)25-16-22(17-30-18-25)12-13-27(3,4)33-15-14-32(7)26(33)34/h8-11,16-18,21,35H,14-15,19-20H2,1-7H3/t29-/m0/s1
InChIKeyORLUEQMCVYOJTI-LJAQVGFWSA-N
XLogP3.89
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-methylimidazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-methylimidazolidin-2-one?
The IUPAC name of 1-[4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-methylimidazolidin-2-one (CID 166525472) is 1-[4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-methylimidazolidin-2-one.
What is the SMILES notation for 1-[4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-methylimidazolidin-2-one?
The canonical SMILES for 1-[4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-methylimidazolidin-2-one is CC(C)c1ccc([C@](O)(c2cncc(C#CC(C)(C)N3CCN(C)C3=O)c2)C2(C)CN(C)C2)cc1.
What is the InChIKey of 1-[4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-methylimidazolidin-2-one?
The InChIKey is ORLUEQMCVYOJTI-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H38N4O2/c1-21(2)23-8-10-24(11-9-23)29(35,28(5)19-31(6)20-28)25-16-22(17-30-18-25)12-13-27(3,4)33-15-14-32(7)26(33)34/h8-11,16-18,21,35H,14-15,19-20H2,1-7H3/t29-/m0/s1.
What are the key properties of 1-[4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-methylimidazolidin-2-one?
1-[4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-methylimidazolidin-2-one has a molecular weight of 474.65 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-methylimidazolidin-2-one is sourced from PubChem (CID 166525472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).