formic acid;1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(oxan-2-ylmethyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide

C27H39N5O6 — CID 175941913

About formic acid;1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(oxan-2-ylmethyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide

formic acid;1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(oxan-2-ylmethyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide (PubChem CID 175941913) has the molecular formula C27H39N5O6 and a molecular weight of 529.64 g/mol. Its IUPAC name is formic acid;1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(oxan-2-ylmethyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: formic acid;1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(oxan-2-ylmethyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
• PubChem CID: 175941913
• Molecular Formula: C27H39N5O6
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.29
• IUPAC Name: formic acid;1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(oxan-2-ylmethyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
• SMILES: COc1ccc(-c2noc(N3CCC(C(=O)NCC4CCN(CC5CCCCO5)C4)CC3)n2)cc1.O=CO
• InChI: InChI=1S/C26H37N5O4.CH2O2/c1-33-22-7-5-20(6-8-22)24-28-26(35-29-24)31-13-10-21(11-14-31)25(32)27-16-19-9-12-30(17-19)18-23-4-2-3-15-34-23;2-1-3/h5-8,19,21,23H,2-4,9-18H2,1H3,(H,27,32);1H,(H,2,3)
• InChIKey: FDGTYKRDXQTHDZ-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 130.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
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 formic acid;1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(oxan-2-ylmethyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide?

The IUPAC name of formic acid;1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(oxan-2-ylmethyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide (CID 175941913) is formic acid;1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(oxan-2-ylmethyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for formic acid;1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(oxan-2-ylmethyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide?

The canonical SMILES for formic acid;1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(oxan-2-ylmethyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide is COc1ccc(-c2noc(N3CCC(C(=O)NCC4CCN(CC5CCCCO5)C4)CC3)n2)cc1.O=CO.

What is the InChIKey of formic acid;1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(oxan-2-ylmethyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide?

The InChIKey is FDGTYKRDXQTHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O4.CH2O2/c1-33-22-7-5-20(6-8-22)24-28-26(35-29-24)31-13-10-21(11-14-31)25(32)27-16-19-9-12-30(17-19)18-23-4-2-3-15-34-23;2-1-3/h5-8,19,21,23H,2-4,9-18H2,1H3,(H,27,32);1H,(H,2,3).

What are the key properties of formic acid;1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(oxan-2-ylmethyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide?

formic acid;1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(oxan-2-ylmethyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide has a molecular weight of 529.64 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(oxan-2-ylmethyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 175941913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).