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

C32H32N4O5 — CID 56848173

IUPAC4-[8-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1
InChIInChI=1S/C32H32N4O5/c1-2-40-28-14-10-23(11-15-28)29-25(21-36(33-29)27-6-4-3-5-7-27)20-34-18-16-32(17-19-34)22-35(31(39)41-32)26-12-8-24(9-13-26)30(37)38/h3-15,21H,2,16-20,22H2,1H3,(H,37,38)
InChIKeySVBPWUVPKQFEHR-UHFFFAOYSA-N
MW552.63 g/mol
LogP5.63
Rot. Bonds8

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

4-[8-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56848173) has the molecular formula C32H32N4O5 and a molecular weight of 552.63 g/mol. Its IUPAC name is 4-[8-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID56848173
Molecular FormulaC32H32N4O5
Molecular Weight552.63 g/mol
Exact Mass552.24
IUPAC Name4-[8-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1
InChIInChI=1S/C32H32N4O5/c1-2-40-28-14-10-23(11-15-28)29-25(21-36(33-29)27-6-4-3-5-7-27)20-34-18-16-32(17-19-34)22-35(31(39)41-32)26-12-8-24(9-13-26)30(37)38/h3-15,21H,2,16-20,22H2,1H3,(H,37,38)
InChIKeySVBPWUVPKQFEHR-UHFFFAOYSA-N
XLogP5.63
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-Oxo-8-[(5-phenylmethoxy-1-propan-2-ylindazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848029
4-[2-Oxo-8-[(4-phenylmethoxy-1-propan-2-ylindol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848074
4-[8-[[5-Ethoxy-4-methyl-2-(4-methylpyrazol-1-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 66765305
4-[Benzyl-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobutanoic acid
CID 2121573
4-[9-[[1-Tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecan-3-yl]benzoic acid
CID 56847980
4-[8-[[1-Cyclohexyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848021
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
4-[8-[[1-(2,4-Dimethylphenyl)-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848071
4-[8-[[3-(4-Methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848119
4-[8-[[1-Tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848121
4-[8-[[1-Cyclohexyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848226
4-[2-Oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848279

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56848173) is 4-[8-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-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-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CCOc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1.
What is the InChIKey of 4-[8-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is SVBPWUVPKQFEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O5/c1-2-40-28-14-10-23(11-15-28)29-25(21-36(33-29)27-6-4-3-5-7-27)20-34-18-16-32(17-19-34)22-35(31(39)41-32)26-12-8-24(9-13-26)30(37)38/h3-15,21H,2,16-20,22H2,1H3,(H,37,38).
What are the key properties of 4-[8-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 552.63 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56848173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).