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

C29H34N4O6 — CID 86766071

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

4-[8-[[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 86766071) has the molecular formula C29H34N4O6 and a molecular weight of 534.61 g/mol. Its IUPAC name is 4-[8-[[1-(3,3-dimethyl-2-oxobutyl)-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-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• PubChem CID: 86766071
• Molecular Formula: C29H34N4O6
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.25
• IUPAC Name: 4-[8-[[1-(3,3-dimethyl-2-oxobutyl)-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(CC(=O)C(C)(C)C)c2c1
• InChI: InChI=1S/C29H34N4O6/c1-28(2,3)25(34)17-33-24-15-21(38-4)9-10-22(24)23(30-33)16-31-13-11-29(12-14-31)18-32(27(37)39-29)20-7-5-19(6-8-20)26(35)36/h5-10,15H,11-14,16-18H2,1-4H3,(H,35,36)
• InChIKey: HBWTXAXDUAMYKI-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 114.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[1-(3,3-dimethyl-2-oxobutyl)-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-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 86766071) is 4-[8-[[1-(3,3-dimethyl-2-oxobutyl)-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-(3,3-dimethyl-2-oxobutyl)-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-(3,3-dimethyl-2-oxobutyl)-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(CC(=O)C(C)(C)C)c2c1.

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

The InChIKey is HBWTXAXDUAMYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O6/c1-28(2,3)25(34)17-33-24-15-21(38-4)9-10-22(24)23(30-33)16-31-13-11-29(12-14-31)18-32(27(37)39-29)20-7-5-19(6-8-20)26(35)36/h5-10,15H,11-14,16-18H2,1-4H3,(H,35,36).

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

4-[8-[[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 534.61 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 86766071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).