methyl 4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

C29H37N5O4 — CID 157026574

About methyl 4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

methyl 4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (PubChem CID 157026574) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is methyl 4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 157026574
• Molecular Formula: C29H37N5O4
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.28
• IUPAC Name: methyl 4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(c2nc(-c3cncc([C@@](O)(c4ccc(C(C)C)cc4)C4(C)CN(C)C4)c3)no2)CC1
• InChI: InChI=1S/C29H37N5O4/c1-19(2)20-6-8-23(9-7-20)29(36,28(3)17-33(4)18-28)24-14-22(15-30-16-24)25-31-26(38-32-25)21-10-12-34(13-11-21)27(35)37-5/h6-9,14-16,19,21,36H,10-13,17-18H2,1-5H3/t29-/m0/s1
• InChIKey: WZEWSQSIOKLRDB-LJAQVGFWSA-N
• XLogP: 4.39
• TPSA: 104.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?

The IUPAC name of methyl 4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (CID 157026574) is methyl 4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for methyl 4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?

The canonical SMILES for methyl 4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is COC(=O)N1CCC(c2nc(-c3cncc([C@@](O)(c4ccc(C(C)C)cc4)C4(C)CN(C)C4)c3)no2)CC1.

What is the InChIKey of methyl 4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?

The InChIKey is WZEWSQSIOKLRDB-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-19(2)20-6-8-23(9-7-20)29(36,28(3)17-33(4)18-28)24-14-22(15-30-16-24)25-31-26(38-32-25)21-10-12-34(13-11-21)27(35)37-5/h6-9,14-16,19,21,36H,10-13,17-18H2,1-5H3/t29-/m0/s1.

What are the key properties of methyl 4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?

methyl 4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate has a molecular weight of 519.65 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 157026574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).