1-[1-[1-(6-chloropyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-one

C21H27ClN4O3 — CID 134796504

IUPAC1-[1-[1-(6-chloropyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-one
SMILESO=C(c1ccc(Cl)nc1)N1CCC(C(=O)N2CCC(N3CCCC3=O)CC2)CC1
InChIInChI=1S/C21H27ClN4O3/c22-18-4-3-16(14-23-18)21(29)24-10-5-15(6-11-24)20(28)25-12-7-17(8-13-25)26-9-1-2-19(26)27/h3-4,14-15,17H,1-2,5-13H2
InChIKeyOPIXUBFJSZBIMF-UHFFFAOYSA-N
MW418.93 g/mol
LogP2.20
Rot. Bonds3

About 1-[1-[1-(6-chloropyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-one

1-[1-[1-(6-chloropyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 134796504) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is 1-[1-[1-(6-chloropyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[1-(6-chloropyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID134796504
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name1-[1-[1-(6-chloropyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-one
SMILESO=C(c1ccc(Cl)nc1)N1CCC(C(=O)N2CCC(N3CCCC3=O)CC2)CC1
InChIInChI=1S/C21H27ClN4O3/c22-18-4-3-16(14-23-18)21(29)24-10-5-15(6-11-24)20(28)25-12-7-17(8-13-25)26-9-1-2-19(26)27/h3-4,14-15,17H,1-2,5-13H2
InChIKeyOPIXUBFJSZBIMF-UHFFFAOYSA-N
XLogP2.20
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(6-chloropyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[1-(6-chloropyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-one (CID 134796504) is 1-[1-[1-(6-chloropyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[1-(6-chloropyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[1-(6-chloropyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-one is O=C(c1ccc(Cl)nc1)N1CCC(C(=O)N2CCC(N3CCCC3=O)CC2)CC1.
What is the InChIKey of 1-[1-[1-(6-chloropyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is OPIXUBFJSZBIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c22-18-4-3-16(14-23-18)21(29)24-10-5-15(6-11-24)20(28)25-12-7-17(8-13-25)26-9-1-2-19(26)27/h3-4,14-15,17H,1-2,5-13H2.
What are the key properties of 1-[1-[1-(6-chloropyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-one?
1-[1-[1-(6-chloropyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 418.93 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(6-chloropyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 134796504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).