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

C28H34N4O5 — CID 86766069

IUPAC4-[8-[[1-(2,2-dimethylpropyl)-6-methoxyindazol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCOc1ccc2c(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)nn(CC(C)(C)C)c2c1
InChIInChI=1S/C28H34N4O5/c1-27(2,3)17-32-24-15-21(36-4)9-10-22(24)23(29-32)16-30-13-11-28(12-14-30)18-31(26(35)37-28)20-7-5-19(6-8-20)25(33)34/h5-10,15H,11-14,16-18H2,1-4H3,(H,33,34)
InChIKeyPAUJYOHIYUDJAV-UHFFFAOYSA-N
MW506.60 g/mol
LogP4.78
Rot. Bonds6

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

4-[8-[[1-(2,2-dimethylpropyl)-6-methoxyindazol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 86766069) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is 4-[8-[[1-(2,2-dimethylpropyl)-6-methoxyindazol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[1-(2,2-dimethylpropyl)-6-methoxyindazol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID86766069
Molecular FormulaC28H34N4O5
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC Name4-[8-[[1-(2,2-dimethylpropyl)-6-methoxyindazol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCOc1ccc2c(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)nn(CC(C)(C)C)c2c1
InChIInChI=1S/C28H34N4O5/c1-27(2,3)17-32-24-15-21(36-4)9-10-22(24)23(29-32)16-30-13-11-28(12-14-30)18-31(26(35)37-28)20-7-5-19(6-8-20)25(33)34/h5-10,15H,11-14,16-18H2,1-4H3,(H,33,34)
InChIKeyPAUJYOHIYUDJAV-UHFFFAOYSA-N
XLogP4.78
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[1-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-6-methoxyindazol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 86766069) is 4-[8-[[1-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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(C)(C)C)c2c1.
What is the InChIKey of 4-[8-[[1-(2,2-dimethylpropyl)-6-methoxyindazol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is PAUJYOHIYUDJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-27(2,3)17-32-24-15-21(36-4)9-10-22(24)23(29-32)16-30-13-11-28(12-14-30)18-31(26(35)37-28)20-7-5-19(6-8-20)25(33)34/h5-10,15H,11-14,16-18H2,1-4H3,(H,33,34).
What are the key properties of 4-[8-[[1-(2,2-dimethylpropyl)-6-methoxyindazol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[[1-(2,2-dimethylpropyl)-6-methoxyindazol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 506.60 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[1-(2,2-dimethylpropyl)-6-methoxyindazol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 86766069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).