N-[(3R,4S)-1-(1,4-dioxepan-6-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-5-ethyl-1,2-oxazole-3-carboxamide;formic acid

C24H33N3O7 — CID 172897518

About N-[(3R,4S)-1-(1,4-dioxepan-6-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-5-ethyl-1,2-oxazole-3-carboxamide;formic acid

N-[(3R,4S)-1-(1,4-dioxepan-6-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-5-ethyl-1,2-oxazole-3-carboxamide;formic acid (PubChem CID 172897518) has the molecular formula C24H33N3O7 and a molecular weight of 475.54 g/mol. Its IUPAC name is N-[(3R,4S)-1-(1,4-dioxepan-6-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-5-ethyl-1,2-oxazole-3-carboxamide;formic acid.

Molecular Properties

• Compound Name: N-[(3R,4S)-1-(1,4-dioxepan-6-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-5-ethyl-1,2-oxazole-3-carboxamide;formic acid
• PubChem CID: 172897518
• Molecular Formula: C24H33N3O7
• Molecular Weight: 475.54 g/mol
• Exact Mass: 475.23
• IUPAC Name: N-[(3R,4S)-1-(1,4-dioxepan-6-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-5-ethyl-1,2-oxazole-3-carboxamide;formic acid
• SMILES: CCc1cc(C(=O)N[C@]2(c3ccccc3)CCN(CC3COCCOC3)C[C@H]2O)no1.O=CO
• InChI: InChI=1S/C23H31N3O5.CH2O2/c1-2-19-12-20(25-31-19)22(28)24-23(18-6-4-3-5-7-18)8-9-26(14-21(23)27)13-17-15-29-10-11-30-16-17;2-1-3/h3-7,12,17,21,27H,2,8-11,13-16H2,1H3,(H,24,28);1H,(H,2,3)/t21-,23+;/m1./s1
• InChIKey: PVLJEKPEKHJLEE-QRIJJCFISA-N
• XLogP: 1.29
• TPSA: 134.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.54
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(1,4-dioxepan-6-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-5-ethyl-1,2-oxazole-3-carboxamide;formic acid?

The IUPAC name of N-[(3R,4S)-1-(1,4-dioxepan-6-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-5-ethyl-1,2-oxazole-3-carboxamide;formic acid (CID 172897518) is N-[(3R,4S)-1-(1,4-dioxepan-6-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-5-ethyl-1,2-oxazole-3-carboxamide;formic acid.

What is the SMILES notation for N-[(3R,4S)-1-(1,4-dioxepan-6-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-5-ethyl-1,2-oxazole-3-carboxamide;formic acid?

The canonical SMILES for N-[(3R,4S)-1-(1,4-dioxepan-6-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-5-ethyl-1,2-oxazole-3-carboxamide;formic acid is CCc1cc(C(=O)N[C@]2(c3ccccc3)CCN(CC3COCCOC3)C[C@H]2O)no1.O=CO.

What is the InChIKey of N-[(3R,4S)-1-(1,4-dioxepan-6-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-5-ethyl-1,2-oxazole-3-carboxamide;formic acid?

The InChIKey is PVLJEKPEKHJLEE-QRIJJCFISA-N. The full InChI is InChI=1S/C23H31N3O5.CH2O2/c1-2-19-12-20(25-31-19)22(28)24-23(18-6-4-3-5-7-18)8-9-26(14-21(23)27)13-17-15-29-10-11-30-16-17;2-1-3/h3-7,12,17,21,27H,2,8-11,13-16H2,1H3,(H,24,28);1H,(H,2,3)/t21-,23+;/m1./s1.

What are the key properties of N-[(3R,4S)-1-(1,4-dioxepan-6-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-5-ethyl-1,2-oxazole-3-carboxamide;formic acid?

N-[(3R,4S)-1-(1,4-dioxepan-6-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-5-ethyl-1,2-oxazole-3-carboxamide;formic acid has a molecular weight of 475.54 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-1-(1,4-dioxepan-6-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-5-ethyl-1,2-oxazole-3-carboxamide;formic acid is sourced from PubChem (CID 172897518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).