methyl 3-[[4-[(2-bromo-4-pyridinyl)methoxy]benzoyl]amino]-2-piperidin-1-ylpropanoate

C22H26BrN3O4 — CID 88876311

IUPACmethyl 3-[[4-[(2-bromo-4-pyridinyl)methoxy]benzoyl]amino]-2-piperidin-1-ylpropanoate
SMILESCOC(=O)C(CNC(=O)c1ccc(OCc2ccnc(Br)c2)cc1)N1CCCCC1
InChIInChI=1S/C22H26BrN3O4/c1-29-22(28)19(26-11-3-2-4-12-26)14-25-21(27)17-5-7-18(8-6-17)30-15-16-9-10-24-20(23)13-16/h5-10,13,19H,2-4,11-12,14-15H2,1H3,(H,25,27)
InChIKeyHLMSDFPGCKUJOA-UHFFFAOYSA-N
MW476.37 g/mol
LogP3.18
Rot. Bonds8

About methyl 3-[[4-[(2-bromo-4-pyridinyl)methoxy]benzoyl]amino]-2-piperidin-1-ylpropanoate

methyl 3-[[4-[(2-bromo-4-pyridinyl)methoxy]benzoyl]amino]-2-piperidin-1-ylpropanoate (PubChem CID 88876311) has the molecular formula C22H26BrN3O4 and a molecular weight of 476.37 g/mol. Its IUPAC name is methyl 3-[[4-[(2-bromo-4-pyridinyl)methoxy]benzoyl]amino]-2-piperidin-1-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(2-bromo-4-pyridinyl)methoxy]benzoyl]amino]-2-piperidin-1-ylpropanoate
PubChem CID88876311
Molecular FormulaC22H26BrN3O4
Molecular Weight476.37 g/mol
Exact Mass475.11
IUPAC Namemethyl 3-[[4-[(2-bromo-4-pyridinyl)methoxy]benzoyl]amino]-2-piperidin-1-ylpropanoate
SMILESCOC(=O)C(CNC(=O)c1ccc(OCc2ccnc(Br)c2)cc1)N1CCCCC1
InChIInChI=1S/C22H26BrN3O4/c1-29-22(28)19(26-11-3-2-4-12-26)14-25-21(27)17-5-7-18(8-6-17)30-15-16-9-10-24-20(23)13-16/h5-10,13,19H,2-4,11-12,14-15H2,1H3,(H,25,27)
InChIKeyHLMSDFPGCKUJOA-UHFFFAOYSA-N
XLogP3.18
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 3-[[4-[(2-bromo-4-pyridinyl)methoxy]benzoyl]amino]-2-piperidin-1-ylpropanoate?
The IUPAC name of methyl 3-[[4-[(2-bromo-4-pyridinyl)methoxy]benzoyl]amino]-2-piperidin-1-ylpropanoate (CID 88876311) is methyl 3-[[4-[(2-bromo-4-pyridinyl)methoxy]benzoyl]amino]-2-piperidin-1-ylpropanoate.
What is the SMILES notation for methyl 3-[[4-[(2-bromo-4-pyridinyl)methoxy]benzoyl]amino]-2-piperidin-1-ylpropanoate?
The canonical SMILES for methyl 3-[[4-[(2-bromo-4-pyridinyl)methoxy]benzoyl]amino]-2-piperidin-1-ylpropanoate is COC(=O)C(CNC(=O)c1ccc(OCc2ccnc(Br)c2)cc1)N1CCCCC1.
What is the InChIKey of methyl 3-[[4-[(2-bromo-4-pyridinyl)methoxy]benzoyl]amino]-2-piperidin-1-ylpropanoate?
The InChIKey is HLMSDFPGCKUJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O4/c1-29-22(28)19(26-11-3-2-4-12-26)14-25-21(27)17-5-7-18(8-6-17)30-15-16-9-10-24-20(23)13-16/h5-10,13,19H,2-4,11-12,14-15H2,1H3,(H,25,27).
What are the key properties of methyl 3-[[4-[(2-bromo-4-pyridinyl)methoxy]benzoyl]amino]-2-piperidin-1-ylpropanoate?
methyl 3-[[4-[(2-bromo-4-pyridinyl)methoxy]benzoyl]amino]-2-piperidin-1-ylpropanoate has a molecular weight of 476.37 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(2-bromo-4-pyridinyl)methoxy]benzoyl]amino]-2-piperidin-1-ylpropanoate is sourced from PubChem (CID 88876311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).