6-[4-(4-methylbenzoyl)-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid

C27H24N2O5 — CID 123947287

IUPAC6-[4-(4-methylbenzoyl)-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)C2C(=O)C(=O)N(c3ccc(C(=O)O)cn3)C2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H24N2O5/c1-15(2)17-8-10-18(11-9-17)23-22(24(30)19-6-4-16(3)5-7-19)25(31)26(32)29(23)21-13-12-20(14-28-21)27(33)34/h4-15,22-23H,1-3H3,(H,33,34)
InChIKeyCZBGRDNPJOABCF-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.37
Rot. Bonds6

About 6-[4-(4-methylbenzoyl)-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid

6-[4-(4-methylbenzoyl)-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 123947287) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is 6-[4-(4-methylbenzoyl)-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-(4-methylbenzoyl)-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
PubChem CID123947287
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name6-[4-(4-methylbenzoyl)-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)C2C(=O)C(=O)N(c3ccc(C(=O)O)cn3)C2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H24N2O5/c1-15(2)17-8-10-18(11-9-17)23-22(24(30)19-6-4-16(3)5-7-19)25(31)26(32)29(23)21-13-12-20(14-28-21)27(33)34/h4-15,22-23H,1-3H3,(H,33,34)
InChIKeyCZBGRDNPJOABCF-UHFFFAOYSA-N
XLogP4.37
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-methylbenzoyl)-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-(4-methylbenzoyl)-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid (CID 123947287) is 6-[4-(4-methylbenzoyl)-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-(4-methylbenzoyl)-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-(4-methylbenzoyl)-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid is Cc1ccc(C(=O)C2C(=O)C(=O)N(c3ccc(C(=O)O)cn3)C2c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 6-[4-(4-methylbenzoyl)-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is CZBGRDNPJOABCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-15(2)17-8-10-18(11-9-17)23-22(24(30)19-6-4-16(3)5-7-19)25(31)26(32)29(23)21-13-12-20(14-28-21)27(33)34/h4-15,22-23H,1-3H3,(H,33,34).
What are the key properties of 6-[4-(4-methylbenzoyl)-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid?
6-[4-(4-methylbenzoyl)-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 456.50 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-methylbenzoyl)-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 123947287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).