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

C29H34N4O5 — CID 56848330

IUPAC4-[8-[[1-tert-butyl-3-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCOc1ccccc1-c1nn(C(C)(C)C)cc1CN1CCC2(CC1)CN(c1ccc(C(=O)O)cc1)C(=O)O2
InChIInChI=1S/C29H34N4O5/c1-28(2,3)33-18-21(25(30-33)23-7-5-6-8-24(23)37-4)17-31-15-13-29(14-16-31)19-32(27(36)38-29)22-11-9-20(10-12-22)26(34)35/h5-12,18H,13-17,19H2,1-4H3,(H,34,35)
InChIKeyGDSTXWMZVZSFEC-UHFFFAOYSA-N
MW518.61 g/mol
LogP5.00
Rot. Bonds6

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

4-[8-[[1-tert-butyl-3-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56848330) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is 4-[8-[[1-tert-butyl-3-(2-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-tert-butyl-3-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID56848330
Molecular FormulaC29H34N4O5
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC Name4-[8-[[1-tert-butyl-3-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCOc1ccccc1-c1nn(C(C)(C)C)cc1CN1CCC2(CC1)CN(c1ccc(C(=O)O)cc1)C(=O)O2
InChIInChI=1S/C29H34N4O5/c1-28(2,3)33-18-21(25(30-33)23-7-5-6-8-24(23)37-4)17-31-15-13-29(14-16-31)19-32(27(36)38-29)22-11-9-20(10-12-22)26(34)35/h5-12,18H,13-17,19H2,1-4H3,(H,34,35)
InChIKeyGDSTXWMZVZSFEC-UHFFFAOYSA-N
XLogP5.00
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[1-tert-butyl-3-(2-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-tert-butyl-3-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56848330) is 4-[8-[[1-tert-butyl-3-(2-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-tert-butyl-3-(2-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-tert-butyl-3-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is COc1ccccc1-c1nn(C(C)(C)C)cc1CN1CCC2(CC1)CN(c1ccc(C(=O)O)cc1)C(=O)O2.
What is the InChIKey of 4-[8-[[1-tert-butyl-3-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is GDSTXWMZVZSFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-28(2,3)33-18-21(25(30-33)23-7-5-6-8-24(23)37-4)17-31-15-13-29(14-16-31)19-32(27(36)38-29)22-11-9-20(10-12-22)26(34)35/h5-12,18H,13-17,19H2,1-4H3,(H,34,35).
What are the key properties of 4-[8-[[1-tert-butyl-3-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[[1-tert-butyl-3-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 518.61 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[1-tert-butyl-3-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56848330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).