2-bromopyridine-3-carbaldehyde;tert-butyl 4-(3-formyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

C30H43BrN6O6 — CID 158212697

IUPAC2-bromopyridine-3-carbaldehyde;tert-butyl 4-(3-formyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncccc2C=O)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=Cc1cccnc1Br
InChIInChI=1S/C15H21N3O3.C9H18N2O2.C6H4BrNO/c1-15(2,3)21-14(20)18-9-7-17(8-10-18)13-12(11-19)5-4-6-16-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-6-5(4-9)2-1-3-8-6/h4-6,11H,7-10H2,1-3H3;10H,4-7H2,1-3H3;1-4H
InChIKeyGCGQRRDYJOCGGV-UHFFFAOYSA-N
MW663.61 g/mol
LogP4.43
Rot. Bonds3

About 2-bromopyridine-3-carbaldehyde;tert-butyl 4-(3-formyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

2-bromopyridine-3-carbaldehyde;tert-butyl 4-(3-formyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (PubChem CID 158212697) has the molecular formula C30H43BrN6O6 and a molecular weight of 663.61 g/mol. Its IUPAC name is 2-bromopyridine-3-carbaldehyde;tert-butyl 4-(3-formyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.

Molecular Properties

Compound Name2-bromopyridine-3-carbaldehyde;tert-butyl 4-(3-formyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
PubChem CID158212697
Molecular FormulaC30H43BrN6O6
Molecular Weight663.61 g/mol
Exact Mass662.24
IUPAC Name2-bromopyridine-3-carbaldehyde;tert-butyl 4-(3-formyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncccc2C=O)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=Cc1cccnc1Br
InChIInChI=1S/C15H21N3O3.C9H18N2O2.C6H4BrNO/c1-15(2,3)21-14(20)18-9-7-17(8-10-18)13-12(11-19)5-4-6-16-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-6-5(4-9)2-1-3-8-6/h4-6,11H,7-10H2,1-3H3;10H,4-7H2,1-3H3;1-4H
InChIKeyGCGQRRDYJOCGGV-UHFFFAOYSA-N
XLogP4.43
TPSA134.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.61
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-(5-Carbamoylpyridin-2-yl)piperidin-4-yl 4-isopropylpiperazine-1-carboxylate
CID 71533679
[1-[5-(Methylcarbamoyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487999
[1-[5-(Cyclobutylcarbamoyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89494555
5-bromo-2-morpholin-4-yl-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
CID 172435365
[5-Bromo-2-(pyridin-3-ylmethylamino)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 172436099
5-bromo-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]pyridine-3-carboxamide
CID 45897965
5-bromo-N~3~-{2-oxo-2-[4-(2-pyridyl)piperazino]ethyl}nicotinamide
CID 53161530
ethyl 4-{[2-(3-phenylpiperazino)-3-pyridyl]carbonyl}tetrahydro-1(2H)-pyrazinecarboxylate
CID 53180605
Ethyl 4-[2-(3-phenylpiperazin-1-YL)pyridine-3-amido]piperidine-1-carboxylate
CID 53180647
Ethyl 4-[6-(3-phenylpiperazin-1-YL)pyridine-3-amido]piperidine-1-carboxylate
CID 53180814
(2-Piperazin-1-yl-3-pyridinyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 57756286
6-acetamido-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyridine-3-carboxamide
CID 3043070

Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine-3-carbaldehyde;tert-butyl 4-(3-formyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The IUPAC name of 2-bromopyridine-3-carbaldehyde;tert-butyl 4-(3-formyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (CID 158212697) is 2-bromopyridine-3-carbaldehyde;tert-butyl 4-(3-formyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.
What is the SMILES notation for 2-bromopyridine-3-carbaldehyde;tert-butyl 4-(3-formyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The canonical SMILES for 2-bromopyridine-3-carbaldehyde;tert-butyl 4-(3-formyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncccc2C=O)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=Cc1cccnc1Br.
What is the InChIKey of 2-bromopyridine-3-carbaldehyde;tert-butyl 4-(3-formyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The InChIKey is GCGQRRDYJOCGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3.C9H18N2O2.C6H4BrNO/c1-15(2,3)21-14(20)18-9-7-17(8-10-18)13-12(11-19)5-4-6-16-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-6-5(4-9)2-1-3-8-6/h4-6,11H,7-10H2,1-3H3;10H,4-7H2,1-3H3;1-4H.
What are the key properties of 2-bromopyridine-3-carbaldehyde;tert-butyl 4-(3-formyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
2-bromopyridine-3-carbaldehyde;tert-butyl 4-(3-formyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate has a molecular weight of 663.61 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine-3-carbaldehyde;tert-butyl 4-(3-formyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is sourced from PubChem (CID 158212697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).