1-[2-[(2-cyclopropyl-7-ethoxy-1-benzofuran-5-yl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid

C26H33N3O5 — CID 118897587

About 1-[2-[(2-cyclopropyl-7-ethoxy-1-benzofuran-5-yl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid

1-[2-[(2-cyclopropyl-7-ethoxy-1-benzofuran-5-yl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 118897587) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-[2-[(2-cyclopropyl-7-ethoxy-1-benzofuran-5-yl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(2-cyclopropyl-7-ethoxy-1-benzofuran-5-yl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
• PubChem CID: 118897587
• Molecular Formula: C26H33N3O5
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.24
• IUPAC Name: 1-[2-[(2-cyclopropyl-7-ethoxy-1-benzofuran-5-yl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
• SMILES: CCOc1cc(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)cc2cc(C3CC3)oc12
• InChI: InChI=1S/C26H33N3O5/c1-3-32-21-11-17(10-19-12-20(18-4-5-18)33-23(19)21)14-28-15-26(16-28)13-22(27-34-26)29-8-6-25(2,7-9-29)24(30)31/h10-12,18H,3-9,13-16H2,1-2H3,(H,30,31)
• InChIKey: YPHUWFFTGYNMPD-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 87.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-cyclopropyl-7-ethoxy-1-benzofuran-5-yl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[(2-cyclopropyl-7-ethoxy-1-benzofuran-5-yl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid (CID 118897587) is 1-[2-[(2-cyclopropyl-7-ethoxy-1-benzofuran-5-yl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[(2-cyclopropyl-7-ethoxy-1-benzofuran-5-yl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[(2-cyclopropyl-7-ethoxy-1-benzofuran-5-yl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid is CCOc1cc(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)cc2cc(C3CC3)oc12.

What is the InChIKey of 1-[2-[(2-cyclopropyl-7-ethoxy-1-benzofuran-5-yl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?

The InChIKey is YPHUWFFTGYNMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-3-32-21-11-17(10-19-12-20(18-4-5-18)33-23(19)21)14-28-15-26(16-28)13-22(27-34-26)29-8-6-25(2,7-9-29)24(30)31/h10-12,18H,3-9,13-16H2,1-2H3,(H,30,31).

What are the key properties of 1-[2-[(2-cyclopropyl-7-ethoxy-1-benzofuran-5-yl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?

1-[2-[(2-cyclopropyl-7-ethoxy-1-benzofuran-5-yl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 467.57 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2-cyclopropyl-7-ethoxy-1-benzofuran-5-yl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 118897587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).