1-[(3S)-3-[[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]ethanone

C29H37N5O3 — CID 175389223

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

1-[(3S)-3-[[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 175389223) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is 1-[(3S)-3-[[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]ethanone
• PubChem CID: 175389223
• Molecular Formula: C29H37N5O3
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.29
• IUPAC Name: 1-[(3S)-3-[[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1CC[C@@H](Cc2nc(-c3cncc(C(O)(c4ccc(C(C)C)cc4)C4(C)CN(C)C4)c3)no2)C1
• InChI: InChI=1S/C29H37N5O3/c1-19(2)22-6-8-24(9-7-22)29(36,28(4)17-33(5)18-28)25-13-23(14-30-15-25)27-31-26(37-32-27)12-21-10-11-34(16-21)20(3)35/h6-9,13-15,19,21,36H,10-12,16-18H2,1-5H3/t21-,29?/m0/s1
• InChIKey: IUSVYYQDRRKBLK-TYKNXJODSA-N
• XLogP: 3.85
• TPSA: 95.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-3-[[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]ethanone (CID 175389223) is 1-[(3S)-3-[[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]ethanone.

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

The canonical SMILES for 1-[(3S)-3-[[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@@H](Cc2nc(-c3cncc(C(O)(c4ccc(C(C)C)cc4)C4(C)CN(C)C4)c3)no2)C1.

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

The InChIKey is IUSVYYQDRRKBLK-TYKNXJODSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-19(2)22-6-8-24(9-7-22)29(36,28(4)17-33(5)18-28)25-13-23(14-30-15-25)27-31-26(37-32-27)12-21-10-11-34(16-21)20(3)35/h6-9,13-15,19,21,36H,10-12,16-18H2,1-5H3/t21-,29?/m0/s1.

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

1-[(3S)-3-[[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 503.65 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 175389223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).