[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,5S)-2,5-dimethylmorpholine-4-carboxylate

C25H32N4O8 — CID 177272212

About [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,5S)-2,5-dimethylmorpholine-4-carboxylate

[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,5S)-2,5-dimethylmorpholine-4-carboxylate (PubChem CID 177272212) has the molecular formula C25H32N4O8 and a molecular weight of 516.55 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,5S)-2,5-dimethylmorpholine-4-carboxylate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,5S)-2,5-dimethylmorpholine-4-carboxylate
• PubChem CID: 177272212
• Molecular Formula: C25H32N4O8
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.22
• IUPAC Name: [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,5S)-2,5-dimethylmorpholine-4-carboxylate
• SMILES: COc1cc(O)c(C=O)c(OCC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4C[C@H](C)OC[C@@H]4C)C3)[nH]n2)c1
• InChI: InChI=1S/C25H32N4O8/c1-14-12-35-15(2)10-29(14)25(33)37-17-5-4-16(6-17)20-9-23(28-27-20)26-24(32)13-36-22-8-18(34-3)7-21(31)19(22)11-30/h7-9,11,14-17,31H,4-6,10,12-13H2,1-3H3,(H2,26,27,28,32)/t14-,15-,16-,17+/m0/s1
• InChIKey: VFMFPXZREVLHFL-LUKYLMHMSA-N
• XLogP: 2.84
• TPSA: 152.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,5S)-2,5-dimethylmorpholine-4-carboxylate?

The IUPAC name of [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,5S)-2,5-dimethylmorpholine-4-carboxylate (CID 177272212) is [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,5S)-2,5-dimethylmorpholine-4-carboxylate.

What is the SMILES notation for [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,5S)-2,5-dimethylmorpholine-4-carboxylate?

The canonical SMILES for [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,5S)-2,5-dimethylmorpholine-4-carboxylate is COc1cc(O)c(C=O)c(OCC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4C[C@H](C)OC[C@@H]4C)C3)[nH]n2)c1.

What is the InChIKey of [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,5S)-2,5-dimethylmorpholine-4-carboxylate?

The InChIKey is VFMFPXZREVLHFL-LUKYLMHMSA-N. The full InChI is InChI=1S/C25H32N4O8/c1-14-12-35-15(2)10-29(14)25(33)37-17-5-4-16(6-17)20-9-23(28-27-20)26-24(32)13-36-22-8-18(34-3)7-21(31)19(22)11-30/h7-9,11,14-17,31H,4-6,10,12-13H2,1-3H3,(H2,26,27,28,32)/t14-,15-,16-,17+/m0/s1.

What are the key properties of [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,5S)-2,5-dimethylmorpholine-4-carboxylate?

[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,5S)-2,5-dimethylmorpholine-4-carboxylate has a molecular weight of 516.55 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,5S)-2,5-dimethylmorpholine-4-carboxylate is sourced from PubChem (CID 177272212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).