ethyl N-methylidenecarbamate;3-[5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,2-oxazol-3-yl]propan-1-ol;tris(5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-(3-phenoxypropyl)-1,2-oxazole)

C90H111N13O14 — CID 159445353

About ethyl N-methylidenecarbamate;3-[5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,2-oxazol-3-yl]propan-1-ol;tris(5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-(3-phenoxypropyl)-1,2-oxazole)

ethyl N-methylidenecarbamate;3-[5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,2-oxazol-3-yl]propan-1-ol;tris(5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-(3-phenoxypropyl)-1,2-oxazole) (PubChem CID 159445353) has the molecular formula C90H111N13O14 and a molecular weight of 1598.95 g/mol. Its IUPAC name is ethyl N-methylidenecarbamate;3-[5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,2-oxazol-3-yl]propan-1-ol;tris(5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-(3-phenoxypropyl)-1,2-oxazole).

Molecular Properties

• Compound Name: ethyl N-methylidenecarbamate;3-[5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,2-oxazol-3-yl]propan-1-ol;tris(5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-(3-phenoxypropyl)-1,2-oxazole)
• PubChem CID: 159445353
• Molecular Formula: C90H111N13O14
• Molecular Weight: 1598.95 g/mol
• Exact Mass: 1597.84
• IUPAC Name: ethyl N-methylidenecarbamate;3-[5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,2-oxazol-3-yl]propan-1-ol;tris(5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-(3-phenoxypropyl)-1,2-oxazole)
• SMILES: C=NC(=O)OCC.CN1CCC[C@H]1COc1cncc(-c2cc(CCCO)no2)c1.CN1CCC[C@H]1COc1cncc(-c2cc(CCCOc3ccccc3)no2)c1.CN1CCC[C@H]1COc1cncc(-c2cc(CCCOc3ccccc3)no2)c1.CN1CCC[C@H]1COc1cncc(-c2cc(CCCOc3ccccc3)no2)c1
• InChI: InChI=1S/3C23H27N3O3.C17H23N3O3.C4H7NO2/c3*1-26-11-5-8-20(26)17-28-22-13-18(15-24-16-22)23-14-19(25-29-23)7-6-12-27-21-9-3-2-4-10-21;1-20-6-2-5-15(20)12-22-16-8-13(10-18-11-16)17-9-14(19-23-17)4-3-7-21;1-3-7-4(6)5-2/h3*2-4,9-10,13-16,20H,5-8,11-12,17H2,1H3;8-11,15,21H,2-7,12H2,1H3;2-3H2,1H3/t3*20-;15-;/m0000./s1
• InChIKey: LSRRTVBQACGWOK-HVDJPSOCSA-N
• XLogP: 15.64
• TPSA: 292.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 35
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1598.95
LogP ≤ 5	15.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-methylidenecarbamate;3-[5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,2-oxazol-3-yl]propan-1-ol;tris(5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-(3-phenoxypropyl)-1,2-oxazole)?

The IUPAC name of ethyl N-methylidenecarbamate;3-[5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,2-oxazol-3-yl]propan-1-ol;tris(5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-(3-phenoxypropyl)-1,2-oxazole) (CID 159445353) is ethyl N-methylidenecarbamate;3-[5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,2-oxazol-3-yl]propan-1-ol;tris(5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-(3-phenoxypropyl)-1,2-oxazole).

What is the SMILES notation for ethyl N-methylidenecarbamate;3-[5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,2-oxazol-3-yl]propan-1-ol;tris(5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-(3-phenoxypropyl)-1,2-oxazole)?

The canonical SMILES for ethyl N-methylidenecarbamate;3-[5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,2-oxazol-3-yl]propan-1-ol;tris(5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-(3-phenoxypropyl)-1,2-oxazole) is C=NC(=O)OCC.CN1CCC[C@H]1COc1cncc(-c2cc(CCCO)no2)c1.CN1CCC[C@H]1COc1cncc(-c2cc(CCCOc3ccccc3)no2)c1.CN1CCC[C@H]1COc1cncc(-c2cc(CCCOc3ccccc3)no2)c1.CN1CCC[C@H]1COc1cncc(-c2cc(CCCOc3ccccc3)no2)c1.

What is the InChIKey of ethyl N-methylidenecarbamate;3-[5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,2-oxazol-3-yl]propan-1-ol;tris(5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-(3-phenoxypropyl)-1,2-oxazole)?

The InChIKey is LSRRTVBQACGWOK-HVDJPSOCSA-N. The full InChI is InChI=1S/3C23H27N3O3.C17H23N3O3.C4H7NO2/c3*1-26-11-5-8-20(26)17-28-22-13-18(15-24-16-22)23-14-19(25-29-23)7-6-12-27-21-9-3-2-4-10-21;1-20-6-2-5-15(20)12-22-16-8-13(10-18-11-16)17-9-14(19-23-17)4-3-7-21;1-3-7-4(6)5-2/h3*2-4,9-10,13-16,20H,5-8,11-12,17H2,1H3;8-11,15,21H,2-7,12H2,1H3;2-3H2,1H3/t3*20-;15-;/m0000./s1.

What are the key properties of ethyl N-methylidenecarbamate;3-[5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,2-oxazol-3-yl]propan-1-ol;tris(5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-(3-phenoxypropyl)-1,2-oxazole)?

ethyl N-methylidenecarbamate;3-[5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,2-oxazol-3-yl]propan-1-ol;tris(5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-(3-phenoxypropyl)-1,2-oxazole) has a molecular weight of 1598.95 g/mol, XLogP of 15.64, 35 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-methylidenecarbamate;3-[5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,2-oxazol-3-yl]propan-1-ol;tris(5-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-(3-phenoxypropyl)-1,2-oxazole) is sourced from PubChem (CID 159445353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).