5-bromo-N-[2-[(1R)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[(1S)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide

C66H69Br3N6O9 — CID 161011182

IUPAC5-bromo-N-[2-[(1R)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[(1S)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide
SMILESCc1cc(C)c(C2C(=O)CC(CCNC(=O)c3ccc(Br)cn3)C2=O)c(C)c1.Cc1cc(C)c(C2C(=O)C[C@@H](CCNC(=O)c3ccc(Br)cn3)C2=O)c(C)c1.Cc1cc(C)c(C2C(=O)C[C@H](CCNC(=O)c3ccc(Br)cn3)C2=O)c(C)c1
InChIInChI=1S/3C22H23BrN2O3/c3*1-12-8-13(2)19(14(3)9-12)20-18(26)10-15(21(20)27)6-7-24-22(28)17-5-4-16(23)11-25-17/h3*4-5,8-9,11,15,20H,6-7,10H2,1-3H3,(H,24,28)/t2*15-,20?;/m10./s1
InChIKeyTXDDLQCMODMVAZ-QRBVBQNZSA-N
MW1330.02 g/mol
LogP11.49
Rot. Bonds15

About 5-bromo-N-[2-[(1R)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[(1S)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide

5-bromo-N-[2-[(1R)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[(1S)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide (PubChem CID 161011182) has the molecular formula C66H69Br3N6O9 and a molecular weight of 1330.02 g/mol. Its IUPAC name is 5-bromo-N-[2-[(1R)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[(1S)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[(1R)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[(1S)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide
PubChem CID161011182
Molecular FormulaC66H69Br3N6O9
Molecular Weight1330.02 g/mol
Exact Mass1326.27
IUPAC Name5-bromo-N-[2-[(1R)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[(1S)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide
SMILESCc1cc(C)c(C2C(=O)CC(CCNC(=O)c3ccc(Br)cn3)C2=O)c(C)c1.Cc1cc(C)c(C2C(=O)C[C@@H](CCNC(=O)c3ccc(Br)cn3)C2=O)c(C)c1.Cc1cc(C)c(C2C(=O)C[C@H](CCNC(=O)c3ccc(Br)cn3)C2=O)c(C)c1
InChIInChI=1S/3C22H23BrN2O3/c3*1-12-8-13(2)19(14(3)9-12)20-18(26)10-15(21(20)27)6-7-24-22(28)17-5-4-16(23)11-25-17/h3*4-5,8-9,11,15,20H,6-7,10H2,1-3H3,(H,24,28)/t2*15-,20?;/m10./s1
InChIKeyTXDDLQCMODMVAZ-QRBVBQNZSA-N
XLogP11.49
TPSA228.39 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001330.02
LogP ≤ 511.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[(1R)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[(1S)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[(1R)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[(1S)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide (CID 161011182) is 5-bromo-N-[2-[(1R)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[(1S)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[(1R)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[(1S)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[(1R)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[(1S)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide is Cc1cc(C)c(C2C(=O)CC(CCNC(=O)c3ccc(Br)cn3)C2=O)c(C)c1.Cc1cc(C)c(C2C(=O)C[C@@H](CCNC(=O)c3ccc(Br)cn3)C2=O)c(C)c1.Cc1cc(C)c(C2C(=O)C[C@H](CCNC(=O)c3ccc(Br)cn3)C2=O)c(C)c1.
What is the InChIKey of 5-bromo-N-[2-[(1R)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[(1S)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide?
The InChIKey is TXDDLQCMODMVAZ-QRBVBQNZSA-N. The full InChI is InChI=1S/3C22H23BrN2O3/c3*1-12-8-13(2)19(14(3)9-12)20-18(26)10-15(21(20)27)6-7-24-22(28)17-5-4-16(23)11-25-17/h3*4-5,8-9,11,15,20H,6-7,10H2,1-3H3,(H,24,28)/t2*15-,20?;/m10./s1.
What are the key properties of 5-bromo-N-[2-[(1R)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[(1S)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide?
5-bromo-N-[2-[(1R)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[(1S)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide has a molecular weight of 1330.02 g/mol, XLogP of 11.49, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[(1R)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[(1S)-2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;5-bromo-N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 161011182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).