4-[2-[8-tert-butyl-2-(4-cyclopropylcyclopenta-1,3-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid

C29H36N2O3 — CID 91476807

IUPAC4-[2-[8-tert-butyl-2-(4-cyclopropylcyclopenta-1,3-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid
SMILESCC(C)(C)C1CCC2(CC1)N=C(C1=CC=C(C3CC3)C1)C(=O)N2CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H36N2O3/c1-28(2,3)24-12-15-29(16-13-24)30-25(23-11-10-22(18-23)20-8-9-20)26(32)31(29)17-14-19-4-6-21(7-5-19)27(33)34/h4-7,10-11,20,24H,8-9,12-18H2,1-3H3,(H,33,34)
InChIKeyVNLPNOUBWOZXEM-UHFFFAOYSA-N
MW460.62 g/mol
LogP5.81
Rot. Bonds6

About 4-[2-[8-tert-butyl-2-(4-cyclopropylcyclopenta-1,3-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid

4-[2-[8-tert-butyl-2-(4-cyclopropylcyclopenta-1,3-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid (PubChem CID 91476807) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is 4-[2-[8-tert-butyl-2-(4-cyclopropylcyclopenta-1,3-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[8-tert-butyl-2-(4-cyclopropylcyclopenta-1,3-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid
PubChem CID91476807
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name4-[2-[8-tert-butyl-2-(4-cyclopropylcyclopenta-1,3-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid
SMILESCC(C)(C)C1CCC2(CC1)N=C(C1=CC=C(C3CC3)C1)C(=O)N2CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H36N2O3/c1-28(2,3)24-12-15-29(16-13-24)30-25(23-11-10-22(18-23)20-8-9-20)26(32)31(29)17-14-19-4-6-21(7-5-19)27(33)34/h4-7,10-11,20,24H,8-9,12-18H2,1-3H3,(H,33,34)
InChIKeyVNLPNOUBWOZXEM-UHFFFAOYSA-N
XLogP5.81
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[2-[8-tert-butyl-2-(4-cyclopropylcyclopenta-1,3-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid with MolForge

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Related Compounds

4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid
CID 58353576
3-[[4-[2-[8-tert-butyl-2-(5-cyclopropylthiophen-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid;methyl 4-[2-[8-tert-butyl-2-(5-cyclopropylthiophen-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate
CID 158996570
(2R)-5-[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-2-methyl-5-oxopentanoic acid
CID 58353811
4-[2-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxobutyl)benzamide
CID 90813263
4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid
CID 58353697
3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58353448
4-[2-(8-tert-butyl-3-oxo-2-piperidin-1-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl)ethyl]-N-ethylbenzamide
CID 71202212
3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58353027
4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-ethylbenzamide;carbon dioxide
CID 159175375
methyl 4-[[8-tert-butyl-2-(3-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate
CID 70900496
4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid
CID 58352972
sodium 3-[[4-[2-[2-(3,5-dichlorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate
CID 58353200

Frequently Asked Questions

What is the IUPAC name of 4-[2-[8-tert-butyl-2-(4-cyclopropylcyclopenta-1,3-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[8-tert-butyl-2-(4-cyclopropylcyclopenta-1,3-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid (CID 91476807) is 4-[2-[8-tert-butyl-2-(4-cyclopropylcyclopenta-1,3-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[8-tert-butyl-2-(4-cyclopropylcyclopenta-1,3-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[8-tert-butyl-2-(4-cyclopropylcyclopenta-1,3-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid is CC(C)(C)C1CCC2(CC1)N=C(C1=CC=C(C3CC3)C1)C(=O)N2CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[8-tert-butyl-2-(4-cyclopropylcyclopenta-1,3-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid?
The InChIKey is VNLPNOUBWOZXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-28(2,3)24-12-15-29(16-13-24)30-25(23-11-10-22(18-23)20-8-9-20)26(32)31(29)17-14-19-4-6-21(7-5-19)27(33)34/h4-7,10-11,20,24H,8-9,12-18H2,1-3H3,(H,33,34).
What are the key properties of 4-[2-[8-tert-butyl-2-(4-cyclopropylcyclopenta-1,3-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid?
4-[2-[8-tert-butyl-2-(4-cyclopropylcyclopenta-1,3-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid has a molecular weight of 460.62 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[8-tert-butyl-2-(4-cyclopropylcyclopenta-1,3-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid is sourced from PubChem (CID 91476807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).