6-bromopyridine-2-carboxylic acid;(6-bromo-2-pyridinyl)-piperazin-1-ylmethanone;tert-butyl piperidine-1-carboxylate

C26H35Br2N5O5 — CID 159411804

IUPAC6-bromopyridine-2-carboxylic acid;(6-bromo-2-pyridinyl)-piperazin-1-ylmethanone;tert-butyl piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1.O=C(O)c1cccc(Br)n1.O=C(c1cccc(Br)n1)N1CCNCC1
InChIInChI=1S/C10H12BrN3O.C10H19NO2.C6H4BrNO2/c11-9-3-1-2-8(13-9)10(15)14-6-4-12-5-7-14;1-10(2,3)13-9(12)11-7-5-4-6-8-11;7-5-3-1-2-4(8-5)6(9)10/h1-3,12H,4-7H2;4-8H2,1-3H3;1-3H,(H,9,10)
InChIKeyLORALKYNPLQZLB-UHFFFAOYSA-N
MW657.40 g/mol
LogP4.84
Rot. Bonds2

About 6-bromopyridine-2-carboxylic acid;(6-bromo-2-pyridinyl)-piperazin-1-ylmethanone;tert-butyl piperidine-1-carboxylate

6-bromopyridine-2-carboxylic acid;(6-bromo-2-pyridinyl)-piperazin-1-ylmethanone;tert-butyl piperidine-1-carboxylate (PubChem CID 159411804) has the molecular formula C26H35Br2N5O5 and a molecular weight of 657.40 g/mol. Its IUPAC name is 6-bromopyridine-2-carboxylic acid;(6-bromo-2-pyridinyl)-piperazin-1-ylmethanone;tert-butyl piperidine-1-carboxylate.

Molecular Properties

Compound Name6-bromopyridine-2-carboxylic acid;(6-bromo-2-pyridinyl)-piperazin-1-ylmethanone;tert-butyl piperidine-1-carboxylate
PubChem CID159411804
Molecular FormulaC26H35Br2N5O5
Molecular Weight657.40 g/mol
Exact Mass655.10
IUPAC Name6-bromopyridine-2-carboxylic acid;(6-bromo-2-pyridinyl)-piperazin-1-ylmethanone;tert-butyl piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1.O=C(O)c1cccc(Br)n1.O=C(c1cccc(Br)n1)N1CCNCC1
InChIInChI=1S/C10H12BrN3O.C10H19NO2.C6H4BrNO2/c11-9-3-1-2-8(13-9)10(15)14-6-4-12-5-7-14;1-10(2,3)13-9(12)11-7-5-4-6-8-11;7-5-3-1-2-4(8-5)6(9)10/h1-3,12H,4-7H2;4-8H2,1-3H3;1-3H,(H,9,10)
InChIKeyLORALKYNPLQZLB-UHFFFAOYSA-N
XLogP4.84
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.40
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Tris(6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
CID 139213293
Tris(6-(ethylcarbamoyl)pyridine-2-carboxylic acid);europium
CID 139213308
Tris(6-(ethylcarbamoyl)pyridine-2-carboxylic acid);terbium
CID 139213323
Dysprosium;tris(6-(ethylcarbamoyl)pyridine-2-carboxylic acid)
CID 139213338
6-[[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]pyridine-2-carboxylic acid
CID 59406473
6-[(2-Methylpropan-2-yl)oxycarbonyl-piperidin-4-ylcarbamoyl]pyridine-2-carboxylic acid
CID 90741298
6-bromo-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid
CID 138487970
6-Bromo-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid
CID 138487971
6-[[7-[(6-Bromo-2-pyridinyl)methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid
CID 138673549
6-[2-[2-[Bis[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethyl-[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid
CID 149019627
5-Bromopyridine-2-carboxylic acid;(5-bromo-2-pyridinyl)-(4-methylpiperazin-1-yl)methanone
CID 157802273
Tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methyl 5-bromopyridine-2-carboxylate
CID 157887244

Frequently Asked Questions

What is the IUPAC name of 6-bromopyridine-2-carboxylic acid;(6-bromo-2-pyridinyl)-piperazin-1-ylmethanone;tert-butyl piperidine-1-carboxylate?
The IUPAC name of 6-bromopyridine-2-carboxylic acid;(6-bromo-2-pyridinyl)-piperazin-1-ylmethanone;tert-butyl piperidine-1-carboxylate (CID 159411804) is 6-bromopyridine-2-carboxylic acid;(6-bromo-2-pyridinyl)-piperazin-1-ylmethanone;tert-butyl piperidine-1-carboxylate.
What is the SMILES notation for 6-bromopyridine-2-carboxylic acid;(6-bromo-2-pyridinyl)-piperazin-1-ylmethanone;tert-butyl piperidine-1-carboxylate?
The canonical SMILES for 6-bromopyridine-2-carboxylic acid;(6-bromo-2-pyridinyl)-piperazin-1-ylmethanone;tert-butyl piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1.O=C(O)c1cccc(Br)n1.O=C(c1cccc(Br)n1)N1CCNCC1.
What is the InChIKey of 6-bromopyridine-2-carboxylic acid;(6-bromo-2-pyridinyl)-piperazin-1-ylmethanone;tert-butyl piperidine-1-carboxylate?
The InChIKey is LORALKYNPLQZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O.C10H19NO2.C6H4BrNO2/c11-9-3-1-2-8(13-9)10(15)14-6-4-12-5-7-14;1-10(2,3)13-9(12)11-7-5-4-6-8-11;7-5-3-1-2-4(8-5)6(9)10/h1-3,12H,4-7H2;4-8H2,1-3H3;1-3H,(H,9,10).
What are the key properties of 6-bromopyridine-2-carboxylic acid;(6-bromo-2-pyridinyl)-piperazin-1-ylmethanone;tert-butyl piperidine-1-carboxylate?
6-bromopyridine-2-carboxylic acid;(6-bromo-2-pyridinyl)-piperazin-1-ylmethanone;tert-butyl piperidine-1-carboxylate has a molecular weight of 657.40 g/mol, XLogP of 4.84, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromopyridine-2-carboxylic acid;(6-bromo-2-pyridinyl)-piperazin-1-ylmethanone;tert-butyl piperidine-1-carboxylate is sourced from PubChem (CID 159411804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).