4-[3-oxo-3-[4-[(2-oxopiperidin-1-yl)methyl]piperidin-1-yl]propyl]benzoic acid

C21H28N2O4 — CID 119185876

IUPAC4-[3-oxo-3-[4-[(2-oxopiperidin-1-yl)methyl]piperidin-1-yl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(=O)N2CCC(CN3CCCCC3=O)CC2)cc1
InChIInChI=1S/C21H28N2O4/c24-19-3-1-2-12-23(19)15-17-10-13-22(14-11-17)20(25)9-6-16-4-7-18(8-5-16)21(26)27/h4-5,7-8,17H,1-3,6,9-15H2,(H,26,27)
InChIKeyNOLXLVFAOPGCCN-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.57
Rot. Bonds6

About 4-[3-oxo-3-[4-[(2-oxopiperidin-1-yl)methyl]piperidin-1-yl]propyl]benzoic acid

4-[3-oxo-3-[4-[(2-oxopiperidin-1-yl)methyl]piperidin-1-yl]propyl]benzoic acid (PubChem CID 119185876) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-[3-oxo-3-[4-[(2-oxopiperidin-1-yl)methyl]piperidin-1-yl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-oxo-3-[4-[(2-oxopiperidin-1-yl)methyl]piperidin-1-yl]propyl]benzoic acid
PubChem CID119185876
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name4-[3-oxo-3-[4-[(2-oxopiperidin-1-yl)methyl]piperidin-1-yl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(=O)N2CCC(CN3CCCCC3=O)CC2)cc1
InChIInChI=1S/C21H28N2O4/c24-19-3-1-2-12-23(19)15-17-10-13-22(14-11-17)20(25)9-6-16-4-7-18(8-5-16)21(26)27/h4-5,7-8,17H,1-3,6,9-15H2,(H,26,27)
InChIKeyNOLXLVFAOPGCCN-UHFFFAOYSA-N
XLogP2.57
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[3-oxo-3-[4-[(2-oxopiperidin-1-yl)methyl]piperidin-1-yl]propyl]benzoic acid with MolForge

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Related Compounds

5-[4-[(2-oxopiperidin-1-yl)methyl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 126786973
1-[[1-[2-(1-hydroxycyclopentyl)acetyl]piperidin-4-yl]methyl]piperidin-2-one
CID 111538893
1-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl]methyl]piperidin-2-one
CID 99775938
4-[4-[(2-oxopiperidin-1-yl)methyl]piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119185875
4-[3-[4-[acetyl(methyl)amino]piperidin-1-yl]-3-oxopropyl]benzoic acid
CID 119182756
2-[4-[4-[(2-oxopiperidin-1-yl)methyl]piperidine-1-carbonyl]phenoxy]acetamide
CID 119136022
1-(cyclohexylmethyl)-5-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl]piperidin-2-one
CID 45242721
1-[[1-(2-aminobenzoyl)piperidin-4-yl]methyl]piperidin-2-one
CID 119945615
1-[[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]methyl]piperidin-2-one
CID 119794155
1-[4-(aminomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 55220018
4-[3-[4-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl]benzoic acid
CID 119184332
methyl 4-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]benzoate;hydrochloride
CID 167311591

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-[4-[(2-oxopiperidin-1-yl)methyl]piperidin-1-yl]propyl]benzoic acid?
The IUPAC name of 4-[3-oxo-3-[4-[(2-oxopiperidin-1-yl)methyl]piperidin-1-yl]propyl]benzoic acid (CID 119185876) is 4-[3-oxo-3-[4-[(2-oxopiperidin-1-yl)methyl]piperidin-1-yl]propyl]benzoic acid.
What is the SMILES notation for 4-[3-oxo-3-[4-[(2-oxopiperidin-1-yl)methyl]piperidin-1-yl]propyl]benzoic acid?
The canonical SMILES for 4-[3-oxo-3-[4-[(2-oxopiperidin-1-yl)methyl]piperidin-1-yl]propyl]benzoic acid is O=C(O)c1ccc(CCC(=O)N2CCC(CN3CCCCC3=O)CC2)cc1.
What is the InChIKey of 4-[3-oxo-3-[4-[(2-oxopiperidin-1-yl)methyl]piperidin-1-yl]propyl]benzoic acid?
The InChIKey is NOLXLVFAOPGCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c24-19-3-1-2-12-23(19)15-17-10-13-22(14-11-17)20(25)9-6-16-4-7-18(8-5-16)21(26)27/h4-5,7-8,17H,1-3,6,9-15H2,(H,26,27).
What are the key properties of 4-[3-oxo-3-[4-[(2-oxopiperidin-1-yl)methyl]piperidin-1-yl]propyl]benzoic acid?
4-[3-oxo-3-[4-[(2-oxopiperidin-1-yl)methyl]piperidin-1-yl]propyl]benzoic acid has a molecular weight of 372.47 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-[4-[(2-oxopiperidin-1-yl)methyl]piperidin-1-yl]propyl]benzoic acid is sourced from PubChem (CID 119185876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).