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

Analyze 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 with MolForge

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Related Compounds

CID 66765305
CID 66765305
CID 86766035
CID 86766035
CID 56847975
CID 56847975
CID 56847977
CID 56847977
CID 56847980
CID 56847980
CID 56848021
CID 56848021
CID 56848068
CID 56848068
CID 56848070
CID 56848070
CID 56848076
CID 56848076
CID 56848119
CID 56848119
CID 56848121
CID 56848121
CID 56848123
CID 56848123

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).