6-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C22H26N2O3 — CID 120514633

IUPAC6-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1ccccc1-n1c(C)cc(C(=O)N2CCC3(CC2)CC3C(=O)O)c1C
InChIInChI=1S/C22H26N2O3/c1-14-6-4-5-7-19(14)24-15(2)12-17(16(24)3)20(25)23-10-8-22(9-11-23)13-18(22)21(26)27/h4-7,12,18H,8-11,13H2,1-3H3,(H,26,27)
InChIKeyCKCVAZJWUIUCGF-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.73
Rot. Bonds3

About 6-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 120514633) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 6-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID120514633
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name6-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1ccccc1-n1c(C)cc(C(=O)N2CCC3(CC2)CC3C(=O)O)c1C
InChIInChI=1S/C22H26N2O3/c1-14-6-4-5-7-19(14)24-15(2)12-17(16(24)3)20(25)23-10-8-22(9-11-23)13-18(22)21(26)27/h4-7,12,18H,8-11,13H2,1-3H3,(H,26,27)
InChIKeyCKCVAZJWUIUCGF-UHFFFAOYSA-N
XLogP3.73
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174873
[(3R)-3-aminopyrrolidin-1-yl]-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methanone
CID 119413144
2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]morpholin-2-yl]acetic acid
CID 120527598
(2R)-6-(4-fluoro-2-methylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 129469820
[(3R)-3-aminopyrrolidin-1-yl]-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methanone;hydrochloride
CID 119413143
6-(2,5-dimethylfuran-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175577
[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4234623
6-(4-methyl-2-phenylsulfanylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514656
1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251590
6-(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514673
6-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174992
6-(2-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175382

Frequently Asked Questions

What is the IUPAC name of 6-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 120514633) is 6-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid is Cc1ccccc1-n1c(C)cc(C(=O)N2CCC3(CC2)CC3C(=O)O)c1C.
What is the InChIKey of 6-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is CKCVAZJWUIUCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-14-6-4-5-7-19(14)24-15(2)12-17(16(24)3)20(25)23-10-8-22(9-11-23)13-18(22)21(26)27/h4-7,12,18H,8-11,13H2,1-3H3,(H,26,27).
What are the key properties of 6-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 366.46 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 120514633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).