9-[[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one;carbon dioxide

C30H36N4O5 — CID 157225919

IUPAC9-[[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one;carbon dioxide
SMILESCOc1ccc(-c2nn(C(C)(C)C)cc2CN2CCCC3(CC2)CN(c2ccccc2)C(=O)O3)cc1.O=C=O
InChIInChI=1S/C29H36N4O3.CO2/c1-28(2,3)33-20-23(26(30-33)22-11-13-25(35-4)14-12-22)19-31-17-8-15-29(16-18-31)21-32(27(34)36-29)24-9-6-5-7-10-24;2-1-3/h5-7,9-14,20H,8,15-19,21H2,1-4H3;
InChIKeyATNPEDWZTJGFJA-UHFFFAOYSA-N
MW532.64 g/mol
LogP5.11
Rot. Bonds5

About 9-[[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one;carbon dioxide

9-[[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one;carbon dioxide (PubChem CID 157225919) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is 9-[[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one;carbon dioxide.

Molecular Properties

Compound Name9-[[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one;carbon dioxide
PubChem CID157225919
Molecular FormulaC30H36N4O5
Molecular Weight532.64 g/mol
Exact Mass532.27
IUPAC Name9-[[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one;carbon dioxide
SMILESCOc1ccc(-c2nn(C(C)(C)C)cc2CN2CCCC3(CC2)CN(c2ccccc2)C(=O)O3)cc1.O=C=O
InChIInChI=1S/C29H36N4O3.CO2/c1-28(2,3)33-20-23(26(30-33)22-11-13-25(35-4)14-12-22)19-31-17-8-15-29(16-18-31)21-32(27(34)36-29)24-9-6-5-7-10-24;2-1-3/h5-7,9-14,20H,8,15-19,21H2,1-4H3;
InChIKeyATNPEDWZTJGFJA-UHFFFAOYSA-N
XLogP5.11
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[8-[[1-tert-butyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 86766029
4-[8-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 66765470
4-[8-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-N-oxobenzamide
CID 88586506
carbon dioxide;3-phenyl-8-[[5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 157396763
carbon dioxide;8-[[5-(6-fluoro-3-pyridinyl)-1-propan-2-ylindol-3-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 159659658
4-[8-[[1-(2,2-dimethylpropyl)-6-methoxyindazol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 86766069
carbon dioxide;8-[(7-chloro-1-cyclopropyl-4-methylindol-3-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 159226256
carbon dioxide;3-phenyl-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 161391606
[1-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120773905
3-(5-acetyl-2-pyridinyl)-8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 118963867
carbon dioxide;8-[[2-(2-chloro-4-fluorophenyl)-4-methyl-5-(trifluoromethyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 158477519
3-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid
CID 39096185

Frequently Asked Questions

What is the IUPAC name of 9-[[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one;carbon dioxide?
The IUPAC name of 9-[[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one;carbon dioxide (CID 157225919) is 9-[[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one;carbon dioxide.
What is the SMILES notation for 9-[[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one;carbon dioxide?
The canonical SMILES for 9-[[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one;carbon dioxide is COc1ccc(-c2nn(C(C)(C)C)cc2CN2CCCC3(CC2)CN(c2ccccc2)C(=O)O3)cc1.O=C=O.
What is the InChIKey of 9-[[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one;carbon dioxide?
The InChIKey is ATNPEDWZTJGFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3.CO2/c1-28(2,3)33-20-23(26(30-33)22-11-13-25(35-4)14-12-22)19-31-17-8-15-29(16-18-31)21-32(27(34)36-29)24-9-6-5-7-10-24;2-1-3/h5-7,9-14,20H,8,15-19,21H2,1-4H3;.
What are the key properties of 9-[[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one;carbon dioxide?
9-[[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one;carbon dioxide has a molecular weight of 532.64 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one;carbon dioxide is sourced from PubChem (CID 157225919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).