[(1R,3S)-3-[3-[[2-(5-ethoxy-2-formyl-3-hydroxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate

C25H34N4O7 — CID 176998141

About [(1R,3S)-3-[3-[[2-(5-ethoxy-2-formyl-3-hydroxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate

[(1R,3S)-3-[3-[[2-(5-ethoxy-2-formyl-3-hydroxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate (PubChem CID 176998141) has the molecular formula C25H34N4O7 and a molecular weight of 502.57 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(5-ethoxy-2-formyl-3-hydroxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[3-[[2-(5-ethoxy-2-formyl-3-hydroxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate
• PubChem CID: 176998141
• Molecular Formula: C25H34N4O7
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.24
• IUPAC Name: [(1R,3S)-3-[3-[[2-(5-ethoxy-2-formyl-3-hydroxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate
• SMILES: CCOc1cc(O)c(C=O)c(OCC(O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4CCC4(C)C)C3)[nH]n2)c1
• InChI: InChI=1S/C25H34N4O7/c1-4-34-17-10-20(31)18(13-30)21(11-17)35-14-23(32)26-22-12-19(27-28-22)15-5-6-16(9-15)36-24(33)29-8-7-25(29,2)3/h10-13,15-16,23,31-32H,4-9,14H2,1-3H3,(H2,26,27,28)/t15-,16+,23?/m0/s1
• InChIKey: FBZIXGIITKPCDE-PLRGMUQMSA-N
• XLogP: 3.39
• TPSA: 146.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(5-ethoxy-2-formyl-3-hydroxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate?

The IUPAC name of [(1R,3S)-3-[3-[[2-(5-ethoxy-2-formyl-3-hydroxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate (CID 176998141) is [(1R,3S)-3-[3-[[2-(5-ethoxy-2-formyl-3-hydroxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate.

What is the SMILES notation for [(1R,3S)-3-[3-[[2-(5-ethoxy-2-formyl-3-hydroxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate?

The canonical SMILES for [(1R,3S)-3-[3-[[2-(5-ethoxy-2-formyl-3-hydroxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate is CCOc1cc(O)c(C=O)c(OCC(O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4CCC4(C)C)C3)[nH]n2)c1.

What is the InChIKey of [(1R,3S)-3-[3-[[2-(5-ethoxy-2-formyl-3-hydroxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate?

The InChIKey is FBZIXGIITKPCDE-PLRGMUQMSA-N. The full InChI is InChI=1S/C25H34N4O7/c1-4-34-17-10-20(31)18(13-30)21(11-17)35-14-23(32)26-22-12-19(27-28-22)15-5-6-16(9-15)36-24(33)29-8-7-25(29,2)3/h10-13,15-16,23,31-32H,4-9,14H2,1-3H3,(H2,26,27,28)/t15-,16+,23?/m0/s1.

What are the key properties of [(1R,3S)-3-[3-[[2-(5-ethoxy-2-formyl-3-hydroxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate?

[(1R,3S)-3-[3-[[2-(5-ethoxy-2-formyl-3-hydroxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate has a molecular weight of 502.57 g/mol, XLogP of 3.39, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[3-[[2-(5-ethoxy-2-formyl-3-hydroxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate is sourced from PubChem (CID 176998141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).