3-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one

C18H24BrN3O3 — CID 5158542

IUPAC3-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one
SMILESCCCCC1COC(=O)N1C1CCN(C(=O)c2cccc(Br)n2)CC1
InChIInChI=1S/C18H24BrN3O3/c1-2-3-5-14-12-25-18(24)22(14)13-8-10-21(11-9-13)17(23)15-6-4-7-16(19)20-15/h4,6-7,13-14H,2-3,5,8-12H2,1H3
InChIKeyZJBJAXOAVCKZRN-UHFFFAOYSA-N
MW410.31 g/mol
LogP3.46
Rot. Bonds5

About 3-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one

3-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one (PubChem CID 5158542) has the molecular formula C18H24BrN3O3 and a molecular weight of 410.31 g/mol. Its IUPAC name is 3-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one
PubChem CID5158542
Molecular FormulaC18H24BrN3O3
Molecular Weight410.31 g/mol
Exact Mass409.10
IUPAC Name3-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one
SMILESCCCCC1COC(=O)N1C1CCN(C(=O)c2cccc(Br)n2)CC1
InChIInChI=1S/C18H24BrN3O3/c1-2-3-5-14-12-25-18(24)22(14)13-8-10-21(11-9-13)17(23)15-6-4-7-16(19)20-15/h4,6-7,13-14H,2-3,5,8-12H2,1H3
InChIKeyZJBJAXOAVCKZRN-UHFFFAOYSA-N
XLogP3.46
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 53.46
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 3-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one (CID 5158542) is 3-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one is CCCCC1COC(=O)N1C1CCN(C(=O)c2cccc(Br)n2)CC1.
What is the InChIKey of 3-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one?
The InChIKey is ZJBJAXOAVCKZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O3/c1-2-3-5-14-12-25-18(24)22(14)13-8-10-21(11-9-13)17(23)15-6-4-7-16(19)20-15/h4,6-7,13-14H,2-3,5,8-12H2,1H3.
What are the key properties of 3-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one?
3-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one has a molecular weight of 410.31 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 5158542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).