4-[8-[(1-cyclopropyl-6-methoxyindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C26H28N4O5 — CID 86766070

About 4-[8-[(1-cyclopropyl-6-methoxyindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[(1-cyclopropyl-6-methoxyindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 86766070) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is 4-[8-[(1-cyclopropyl-6-methoxyindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[8-[(1-cyclopropyl-6-methoxyindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• PubChem CID: 86766070
• Molecular Formula: C26H28N4O5
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.21
• IUPAC Name: 4-[8-[(1-cyclopropyl-6-methoxyindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• SMILES: COc1ccc2c(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)nn(C3CC3)c2c1
• InChI: InChI=1S/C26H28N4O5/c1-34-20-8-9-21-22(27-30(19-6-7-19)23(21)14-20)15-28-12-10-26(11-13-28)16-29(25(33)35-26)18-4-2-17(3-5-18)24(31)32/h2-5,8-9,14,19H,6-7,10-13,15-16H2,1H3,(H,31,32)
• InChIKey: JVVFOJQDJPWWPM-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(1-cyclopropyl-6-methoxyindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The IUPAC name of 4-[8-[(1-cyclopropyl-6-methoxyindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 86766070) is 4-[8-[(1-cyclopropyl-6-methoxyindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

What is the SMILES notation for 4-[8-[(1-cyclopropyl-6-methoxyindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The canonical SMILES for 4-[8-[(1-cyclopropyl-6-methoxyindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is COc1ccc2c(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)nn(C3CC3)c2c1.

What is the InChIKey of 4-[8-[(1-cyclopropyl-6-methoxyindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The InChIKey is JVVFOJQDJPWWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-34-20-8-9-21-22(27-30(19-6-7-19)23(21)14-20)15-28-12-10-26(11-13-28)16-29(25(33)35-26)18-4-2-17(3-5-18)24(31)32/h2-5,8-9,14,19H,6-7,10-13,15-16H2,1H3,(H,31,32).

What are the key properties of 4-[8-[(1-cyclopropyl-6-methoxyindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

4-[8-[(1-cyclopropyl-6-methoxyindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 476.53 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[(1-cyclopropyl-6-methoxyindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 86766070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).