propan-2-yl 2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate

C19H24BrN3O3 — CID 118307723

IUPACpropan-2-yl 2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate
SMILESCc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CCC(C)(C#N)CC2)c1Br
InChIInChI=1S/C19H24BrN3O3/c1-11(2)26-18(25)17(24)14-12(3)22-13(4)15(20)16(14)23-8-6-19(5,10-21)7-9-23/h11H,6-9H2,1-5H3
InChIKeyCKVKUIRWAXWUFD-UHFFFAOYSA-N
MW422.32 g/mol
LogP3.73
Rot. Bonds4

About propan-2-yl 2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate

propan-2-yl 2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate (PubChem CID 118307723) has the molecular formula C19H24BrN3O3 and a molecular weight of 422.32 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate
PubChem CID118307723
Molecular FormulaC19H24BrN3O3
Molecular Weight422.32 g/mol
Exact Mass421.10
IUPAC Namepropan-2-yl 2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate
SMILESCc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CCC(C)(C#N)CC2)c1Br
InChIInChI=1S/C19H24BrN3O3/c1-11(2)26-18(25)17(24)14-12(3)22-13(4)15(20)16(14)23-8-6-19(5,10-21)7-9-23/h11H,6-9H2,1-5H3
InChIKeyCKVKUIRWAXWUFD-UHFFFAOYSA-N
XLogP3.73
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
The IUPAC name of propan-2-yl 2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate (CID 118307723) is propan-2-yl 2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate.
What is the SMILES notation for propan-2-yl 2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
The canonical SMILES for propan-2-yl 2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate is Cc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CCC(C)(C#N)CC2)c1Br.
What is the InChIKey of propan-2-yl 2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
The InChIKey is CKVKUIRWAXWUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O3/c1-11(2)26-18(25)17(24)14-12(3)22-13(4)15(20)16(14)23-8-6-19(5,10-21)7-9-23/h11H,6-9H2,1-5H3.
What are the key properties of propan-2-yl 2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
propan-2-yl 2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate has a molecular weight of 422.32 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate is sourced from PubChem (CID 118307723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).