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

C30H36N4O5 — CID 56847980

IUPAC4-[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
SMILESCOc1ccc(-c2nn(C(C)(C)C)cc2CN2CCCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1
InChIInChI=1S/C30H36N4O5/c1-29(2,3)34-19-23(26(31-34)21-8-12-25(38-4)13-9-21)18-32-16-5-14-30(15-17-32)20-33(28(37)39-30)24-10-6-22(7-11-24)27(35)36/h6-13,19H,5,14-18,20H2,1-4H3,(H,35,36)
InChIKeyFCEQFHOHNCPYHD-UHFFFAOYSA-N
MW532.64 g/mol
LogP5.39
Rot. Bonds6

About 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

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 (PubChem CID 56847980) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID56847980
Molecular FormulaC30H36N4O5
Molecular Weight532.64 g/mol
Exact Mass532.27
IUPAC Name4-[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
SMILESCOc1ccc(-c2nn(C(C)(C)C)cc2CN2CCCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1
InChIInChI=1S/C30H36N4O5/c1-29(2,3)34-19-23(26(31-34)21-8-12-25(38-4)13-9-21)18-32-16-5-14-30(15-17-32)20-33(28(37)39-30)24-10-6-22(7-11-24)27(35)36/h6-13,19H,5,14-18,20H2,1-4H3,(H,35,36)
InChIKeyFCEQFHOHNCPYHD-UHFFFAOYSA-N
XLogP5.39
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2nn(C(C)(C)C)cc2CN2CCCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1.
What is the InChIKey of 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?
The InChIKey is FCEQFHOHNCPYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-29(2,3)34-19-23(26(31-34)21-8-12-25(38-4)13-9-21)18-32-16-5-14-30(15-17-32)20-33(28(37)39-30)24-10-6-22(7-11-24)27(35)36/h6-13,19H,5,14-18,20H2,1-4H3,(H,35,36).
What are the key properties of 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?
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 has a molecular weight of 532.64 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56847980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).