1-[4-[5-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methoxyethanone

C30H39N5O4 — CID 175383032

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

1-[4-[5-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 175383032) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is 1-[4-[5-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[4-[5-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methoxyethanone
• PubChem CID: 175383032
• Molecular Formula: C30H39N5O4
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.30
• IUPAC Name: 1-[4-[5-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methoxyethanone
• SMILES: COCC(=O)N1CCC(c2noc(-c3cncc(C(O)(c4ccc(C(C)C)cc4)C4(C)CN(C)C4)c3)n2)CC1
• InChI: InChI=1S/C30H39N5O4/c1-20(2)21-6-8-24(9-7-21)30(37,29(3)18-34(4)19-29)25-14-23(15-31-16-25)28-32-27(33-39-28)22-10-12-35(13-11-22)26(36)17-38-5/h6-9,14-16,20,22,37H,10-13,17-19H2,1-5H3
• InChIKey: KJQXPZUICBISTO-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 104.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-[5-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methoxyethanone (CID 175383032) is 1-[4-[5-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methoxyethanone.

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

The canonical SMILES for 1-[4-[5-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(c2noc(-c3cncc(C(O)(c4ccc(C(C)C)cc4)C4(C)CN(C)C4)c3)n2)CC1.

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

The InChIKey is KJQXPZUICBISTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-20(2)21-6-8-24(9-7-21)30(37,29(3)18-34(4)19-29)25-14-23(15-31-16-25)28-32-27(33-39-28)22-10-12-35(13-11-22)26(36)17-38-5/h6-9,14-16,20,22,37H,10-13,17-19H2,1-5H3.

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

1-[4-[5-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 533.67 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 175383032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).