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

C28H30N4O5 — CID 56848068

IUPAC4-[8-[[1-cyclopropyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCOc1ccc(-c2nn(C3CC3)cc2CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1
InChIInChI=1S/C28H30N4O5/c1-36-24-10-4-19(5-11-24)25-21(17-32(29-25)23-8-9-23)16-30-14-12-28(13-15-30)18-31(27(35)37-28)22-6-2-20(3-7-22)26(33)34/h2-7,10-11,17,23H,8-9,12-16,18H2,1H3,(H,33,34)
InChIKeyYDDVDWPPAOBSCB-UHFFFAOYSA-N
MW502.57 g/mol
LogP4.58
Rot. Bonds7

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

4-[8-[[1-cyclopropyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56848068) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is 4-[8-[[1-cyclopropyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[1-cyclopropyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID56848068
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Name4-[8-[[1-cyclopropyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCOc1ccc(-c2nn(C3CC3)cc2CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1
InChIInChI=1S/C28H30N4O5/c1-36-24-10-4-19(5-11-24)25-21(17-32(29-25)23-8-9-23)16-30-14-12-28(13-15-30)18-31(27(35)37-28)22-6-2-20(3-7-22)26(33)34/h2-7,10-11,17,23H,8-9,12-16,18H2,1H3,(H,33,34)
InChIKeyYDDVDWPPAOBSCB-UHFFFAOYSA-N
XLogP4.58
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[8-[[1-cyclopropyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[1-cyclopropyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[[1-cyclopropyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56848068) is 4-[8-[[1-cyclopropyl-3-(4-methoxyphenyl)pyrazol-4-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-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[[1-cyclopropyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is COc1ccc(-c2nn(C3CC3)cc2CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1.
What is the InChIKey of 4-[8-[[1-cyclopropyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is YDDVDWPPAOBSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-36-24-10-4-19(5-11-24)25-21(17-32(29-25)23-8-9-23)16-30-14-12-28(13-15-30)18-31(27(35)37-28)22-6-2-20(3-7-22)26(33)34/h2-7,10-11,17,23H,8-9,12-16,18H2,1H3,(H,33,34).
What are the key properties of 4-[8-[[1-cyclopropyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[[1-cyclopropyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 502.57 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[1-cyclopropyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56848068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).