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

C31H30N4O5 — CID 56848119

IUPAC4-[8-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1
InChIInChI=1S/C31H30N4O5/c1-39-27-13-9-22(10-14-27)28-24(20-35(32-28)26-5-3-2-4-6-26)19-33-17-15-31(16-18-33)21-34(30(38)40-31)25-11-7-23(8-12-25)29(36)37/h2-14,20H,15-19,21H2,1H3,(H,36,37)
InChIKeyNTKYXAOYAZFSTD-UHFFFAOYSA-N
MW538.60 g/mol
LogP5.24
Rot. Bonds7

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

4-[8-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56848119) has the molecular formula C31H30N4O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is 4-[8-[[3-(4-methoxyphenyl)-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-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID56848119
Molecular FormulaC31H30N4O5
Molecular Weight538.60 g/mol
Exact Mass538.22
IUPAC Name4-[8-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1
InChIInChI=1S/C31H30N4O5/c1-39-27-13-9-22(10-14-27)28-24(20-35(32-28)26-5-3-2-4-6-26)19-33-17-15-31(16-18-33)21-34(30(38)40-31)25-11-7-23(8-12-25)29(36)37/h2-14,20H,15-19,21H2,1H3,(H,36,37)
InChIKeyNTKYXAOYAZFSTD-UHFFFAOYSA-N
XLogP5.24
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[3-(4-methoxyphenyl)-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-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56848119) is 4-[8-[[3-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1.
What is the InChIKey of 4-[8-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is NTKYXAOYAZFSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O5/c1-39-27-13-9-22(10-14-27)28-24(20-35(32-28)26-5-3-2-4-6-26)19-33-17-15-31(16-18-33)21-34(30(38)40-31)25-11-7-23(8-12-25)29(36)37/h2-14,20H,15-19,21H2,1H3,(H,36,37).
What are the key properties of 4-[8-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 538.60 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56848119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).