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

C31H41N5O3 — CID 175382927

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

1-[4-[3-[5-[hydroxy-(3-methyl-1-propan-2-ylazetidin-3-yl)-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 175382927) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is 1-[4-[3-[5-[hydroxy-(3-methyl-1-propan-2-ylazetidin-3-yl)-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[5-[hydroxy-(3-methyl-1-propan-2-ylazetidin-3-yl)-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
• PubChem CID: 175382927
• Molecular Formula: C31H41N5O3
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.32
• IUPAC Name: 1-[4-[3-[5-[hydroxy-(3-methyl-1-propan-2-ylazetidin-3-yl)-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(c2nc(-c3cncc(C(O)(c4ccc(C(C)C)cc4)C4(C)CN(C(C)C)C4)c3)no2)CC1
• InChI: InChI=1S/C31H41N5O3/c1-20(2)23-7-9-26(10-8-23)31(38,30(6)18-36(19-30)21(3)4)27-15-25(16-32-17-27)28-33-29(39-34-28)24-11-13-35(14-12-24)22(5)37/h7-10,15-17,20-21,24,38H,11-14,18-19H2,1-6H3
• InChIKey: WEHJDUAPWTUOHR-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 95.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[3-[5-[hydroxy-(3-methyl-1-propan-2-ylazetidin-3-yl)-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone (CID 175382927) is 1-[4-[3-[5-[hydroxy-(3-methyl-1-propan-2-ylazetidin-3-yl)-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone.

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

The canonical SMILES for 1-[4-[3-[5-[hydroxy-(3-methyl-1-propan-2-ylazetidin-3-yl)-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2nc(-c3cncc(C(O)(c4ccc(C(C)C)cc4)C4(C)CN(C(C)C)C4)c3)no2)CC1.

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

The InChIKey is WEHJDUAPWTUOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O3/c1-20(2)23-7-9-26(10-8-23)31(38,30(6)18-36(19-30)21(3)4)27-15-25(16-32-17-27)28-33-29(39-34-28)24-11-13-35(14-12-24)22(5)37/h7-10,15-17,20-21,24,38H,11-14,18-19H2,1-6H3.

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

1-[4-[3-[5-[hydroxy-(3-methyl-1-propan-2-ylazetidin-3-yl)-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 531.70 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[5-[hydroxy-(3-methyl-1-propan-2-ylazetidin-3-yl)-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 175382927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).