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

C29H33ClN2O3 — CID 76730465

IUPAC4-[[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid
SMILESCC(C)(C)C1CCC2(CC1)N=C(c1cccc(Cl)c1)C(=O)N2C(c1ccc(C(=O)O)cc1)C1CC1
InChIInChI=1S/C29H33ClN2O3/c1-28(2,3)22-13-15-29(16-14-22)31-24(21-5-4-6-23(30)17-21)26(33)32(29)25(18-7-8-18)19-9-11-20(12-10-19)27(34)35/h4-6,9-12,17-18,22,25H,7-8,13-16H2,1-3H3,(H,34,35)
InChIKeyPAQDRDPAIWXZKG-UHFFFAOYSA-N
MW493.05 g/mol
LogP6.75
Rot. Bonds5

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

4-[[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid (PubChem CID 76730465) has the molecular formula C29H33ClN2O3 and a molecular weight of 493.05 g/mol. Its IUPAC name is 4-[[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid
PubChem CID76730465
Molecular FormulaC29H33ClN2O3
Molecular Weight493.05 g/mol
Exact Mass492.22
IUPAC Name4-[[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid
SMILESCC(C)(C)C1CCC2(CC1)N=C(c1cccc(Cl)c1)C(=O)N2C(c1ccc(C(=O)O)cc1)C1CC1
InChIInChI=1S/C29H33ClN2O3/c1-28(2,3)22-13-15-29(16-14-22)31-24(21-5-4-6-23(30)17-21)26(33)32(29)25(18-7-8-18)19-9-11-20(12-10-19)27(34)35/h4-6,9-12,17-18,22,25H,7-8,13-16H2,1-3H3,(H,34,35)
InChIKeyPAQDRDPAIWXZKG-UHFFFAOYSA-N
XLogP6.75
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.05
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(R)-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid
CID 58353363
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
4-[(R)-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 45381153
3-[[4-[1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoyl]amino]propanoic acid
CID 76730607
8-tert-butyl-2-(3-chlorophenyl)-4-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
CID 143970579
N-(2-amino-2-iminoethyl)-4-[[8-tert-butyl-2-(4-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzamide
CID 76730433
N-(2-amino-2-iminoethyl)-4-[(R)-[8-tert-butyl-2-(4-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzamide;azane;methane
CID 158328762
4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoic acid
CID 71243012
4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid
CID 71202647
2-amino-3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 143970645
3-[[6-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]pyridine-3-carbonyl]amino]propanoic acid
CID 76730326
8-tert-butyl-2-(3-chloro-5-hydroxyphenyl)-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
CID 91212936

Frequently Asked Questions

What is the IUPAC name of 4-[[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid?
The IUPAC name of 4-[[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid (CID 76730465) is 4-[[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid.
What is the SMILES notation for 4-[[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid?
The canonical SMILES for 4-[[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid is CC(C)(C)C1CCC2(CC1)N=C(c1cccc(Cl)c1)C(=O)N2C(c1ccc(C(=O)O)cc1)C1CC1.
What is the InChIKey of 4-[[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid?
The InChIKey is PAQDRDPAIWXZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O3/c1-28(2,3)22-13-15-29(16-14-22)31-24(21-5-4-6-23(30)17-21)26(33)32(29)25(18-7-8-18)19-9-11-20(12-10-19)27(34)35/h4-6,9-12,17-18,22,25H,7-8,13-16H2,1-3H3,(H,34,35).
What are the key properties of 4-[[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid?
4-[[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid has a molecular weight of 493.05 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid is sourced from PubChem (CID 76730465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).