3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzoic acid

C32H41N3O6 — CID 162705655

About 3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzoic acid

3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzoic acid (PubChem CID 162705655) has the molecular formula C32H41N3O6 and a molecular weight of 563.70 g/mol. Its IUPAC name is 3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzoic acid.

Molecular Properties

• Compound Name: 3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzoic acid
• PubChem CID: 162705655
• Molecular Formula: C32H41N3O6
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.30
• IUPAC Name: 3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzoic acid
• SMILES: CCN(c1cc(-c2ccc3c(c2)NC(=O)C32CCOCC2)cc(C(=O)O)c1C)C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C32H41N3O6/c1-6-35(23-9-13-34(14-10-23)30(39)41-31(3,4)5)27-19-22(17-24(20(27)2)28(36)37)21-7-8-25-26(18-21)33-29(38)32(25)11-15-40-16-12-32/h7-8,17-19,23H,6,9-16H2,1-5H3,(H,33,38)(H,36,37)
• InChIKey: FOUBUZBGOWAIKU-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzoic acid?

The IUPAC name of 3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzoic acid (CID 162705655) is 3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzoic acid.

What is the SMILES notation for 3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzoic acid?

The canonical SMILES for 3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzoic acid is CCN(c1cc(-c2ccc3c(c2)NC(=O)C32CCOCC2)cc(C(=O)O)c1C)C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of 3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzoic acid?

The InChIKey is FOUBUZBGOWAIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O6/c1-6-35(23-9-13-34(14-10-23)30(39)41-31(3,4)5)27-19-22(17-24(20(27)2)28(36)37)21-7-8-25-26(18-21)33-29(38)32(25)11-15-40-16-12-32/h7-8,17-19,23H,6,9-16H2,1-5H3,(H,33,38)(H,36,37).

What are the key properties of 3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzoic acid?

3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzoic acid has a molecular weight of 563.70 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzoic acid is sourced from PubChem (CID 162705655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).