4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(3-phenyl-1,2-oxazol-5-yl)methoxy]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

C30H39N3O6 — CID 59272257

About 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(3-phenyl-1,2-oxazol-5-yl)methoxy]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(3-phenyl-1,2-oxazol-5-yl)methoxy]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 59272257) has the molecular formula C30H39N3O6 and a molecular weight of 537.66 g/mol. Its IUPAC name is 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(3-phenyl-1,2-oxazol-5-yl)methoxy]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(3-phenyl-1,2-oxazol-5-yl)methoxy]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
• PubChem CID: 59272257
• Molecular Formula: C30H39N3O6
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.28
• IUPAC Name: 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(3-phenyl-1,2-oxazol-5-yl)methoxy]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
• SMILES: COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCc2cc(-c3ccccc3)no2)C(C)C)ccc1OC
• InChI: InChI=1S/C30H39N3O6/c1-21(2)33(30(34)23-11-12-27(36-4)28(15-23)37-14-8-13-35-3)19-24-17-31-18-29(24)38-20-25-16-26(32-39-25)22-9-6-5-7-10-22/h5-7,9-12,15-16,21,24,29,31H,8,13-14,17-20H2,1-4H3/t24-,29+/m0/s1
• InChIKey: PHKWLZDWBMTHQB-PWUYWRBVSA-N
• XLogP: 4.42
• TPSA: 95.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(3-phenyl-1,2-oxazol-5-yl)methoxy]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?

The IUPAC name of 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(3-phenyl-1,2-oxazol-5-yl)methoxy]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 59272257) is 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(3-phenyl-1,2-oxazol-5-yl)methoxy]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(3-phenyl-1,2-oxazol-5-yl)methoxy]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?

The canonical SMILES for 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(3-phenyl-1,2-oxazol-5-yl)methoxy]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCc2cc(-c3ccccc3)no2)C(C)C)ccc1OC.

What is the InChIKey of 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(3-phenyl-1,2-oxazol-5-yl)methoxy]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?

The InChIKey is PHKWLZDWBMTHQB-PWUYWRBVSA-N. The full InChI is InChI=1S/C30H39N3O6/c1-21(2)33(30(34)23-11-12-27(36-4)28(15-23)37-14-8-13-35-3)19-24-17-31-18-29(24)38-20-25-16-26(32-39-25)22-9-6-5-7-10-22/h5-7,9-12,15-16,21,24,29,31H,8,13-14,17-20H2,1-4H3/t24-,29+/m0/s1.

What are the key properties of 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(3-phenyl-1,2-oxazol-5-yl)methoxy]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?

4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(3-phenyl-1,2-oxazol-5-yl)methoxy]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 537.66 g/mol, XLogP of 4.42, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(3-phenyl-1,2-oxazol-5-yl)methoxy]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 59272257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).