ethyl 2-[5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C21H30BrClN2O4 — CID 146373465

IUPACethyl 2-[5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(Cl)nc(C=O)c(Br)c1N1CCC(C)(C)CC1
InChIInChI=1S/C21H30BrClN2O4/c1-7-28-19(27)17(29-20(2,3)4)14-16(15(22)13(12-26)24-18(14)23)25-10-8-21(5,6)9-11-25/h12,17H,7-11H2,1-6H3
InChIKeyMTDLYOIGAWHSAF-UHFFFAOYSA-N
MW489.84 g/mol
LogP5.36
Rot. Bonds6

About ethyl 2-[5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 146373465) has the molecular formula C21H30BrClN2O4 and a molecular weight of 489.84 g/mol. Its IUPAC name is ethyl 2-[5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID146373465
Molecular FormulaC21H30BrClN2O4
Molecular Weight489.84 g/mol
Exact Mass488.11
IUPAC Nameethyl 2-[5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(Cl)nc(C=O)c(Br)c1N1CCC(C)(C)CC1
InChIInChI=1S/C21H30BrClN2O4/c1-7-28-19(27)17(29-20(2,3)4)14-16(15(22)13(12-26)24-18(14)23)25-10-8-21(5,6)9-11-25/h12,17H,7-11H2,1-6H3
InChIKeyMTDLYOIGAWHSAF-UHFFFAOYSA-N
XLogP5.36
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.84
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl 2-[5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 146373465) is ethyl 2-[5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(Cl)nc(C=O)c(Br)c1N1CCC(C)(C)CC1.
What is the InChIKey of ethyl 2-[5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is MTDLYOIGAWHSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrClN2O4/c1-7-28-19(27)17(29-20(2,3)4)14-16(15(22)13(12-26)24-18(14)23)25-10-8-21(5,6)9-11-25/h12,17H,7-11H2,1-6H3.
What are the key properties of ethyl 2-[5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl 2-[5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 489.84 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-bromo-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 146373465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).