6-[[3-(1-acetyl-4-carboxyoxypiperidin-4-yl)propyl-sulfinoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine

C31H38N4O8S — CID 122472649

About 6-[[3-(1-acetyl-4-carboxyoxypiperidin-4-yl)propyl-sulfinoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine

6-[[3-(1-acetyl-4-carboxyoxypiperidin-4-yl)propyl-sulfinoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine (PubChem CID 122472649) has the molecular formula C31H38N4O8S and a molecular weight of 626.73 g/mol. Its IUPAC name is 6-[[3-(1-acetyl-4-carboxyoxypiperidin-4-yl)propyl-sulfinoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 6-[[3-(1-acetyl-4-carboxyoxypiperidin-4-yl)propyl-sulfinoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
• PubChem CID: 122472649
• Molecular Formula: C31H38N4O8S
• Molecular Weight: 626.73 g/mol
• Exact Mass: 626.24
• IUPAC Name: 6-[[3-(1-acetyl-4-carboxyoxypiperidin-4-yl)propyl-sulfinoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(CN(CCCC3(OC(=O)O)CCN(C(C)=O)CC3)S(=O)O)c(C3CC3)cc12
• InChI: InChI=1S/C31H38N4O8S/c1-19-5-7-22(8-6-19)27-26(28(37)32-3)24-17-23(21-9-10-21)25(33-29(24)42-27)18-35(44(40)41)14-4-11-31(43-30(38)39)12-15-34(16-13-31)20(2)36/h5-8,17,21H,4,9-16,18H2,1-3H3,(H,32,37)(H,38,39)(H,40,41)
• InChIKey: JJDAMSNDVKROKH-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 162.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.73
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(1-acetyl-4-carboxyoxypiperidin-4-yl)propyl-sulfinoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine?

The IUPAC name of 6-[[3-(1-acetyl-4-carboxyoxypiperidin-4-yl)propyl-sulfinoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine (CID 122472649) is 6-[[3-(1-acetyl-4-carboxyoxypiperidin-4-yl)propyl-sulfinoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine.

What is the SMILES notation for 6-[[3-(1-acetyl-4-carboxyoxypiperidin-4-yl)propyl-sulfinoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine?

The canonical SMILES for 6-[[3-(1-acetyl-4-carboxyoxypiperidin-4-yl)propyl-sulfinoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine is CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(CN(CCCC3(OC(=O)O)CCN(C(C)=O)CC3)S(=O)O)c(C3CC3)cc12.

What is the InChIKey of 6-[[3-(1-acetyl-4-carboxyoxypiperidin-4-yl)propyl-sulfinoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine?

The InChIKey is JJDAMSNDVKROKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O8S/c1-19-5-7-22(8-6-19)27-26(28(37)32-3)24-17-23(21-9-10-21)25(33-29(24)42-27)18-35(44(40)41)14-4-11-31(43-30(38)39)12-15-34(16-13-31)20(2)36/h5-8,17,21H,4,9-16,18H2,1-3H3,(H,32,37)(H,38,39)(H,40,41).

What are the key properties of 6-[[3-(1-acetyl-4-carboxyoxypiperidin-4-yl)propyl-sulfinoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine?

6-[[3-(1-acetyl-4-carboxyoxypiperidin-4-yl)propyl-sulfinoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine has a molecular weight of 626.73 g/mol, XLogP of 4.83, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-(1-acetyl-4-carboxyoxypiperidin-4-yl)propyl-sulfinoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine is sourced from PubChem (CID 122472649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).