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

C18H25BrN2O3 — CID 118307827

IUPACpropan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate
SMILESCc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CCC(C)CC2)c1Br
InChIInChI=1S/C18H25BrN2O3/c1-10(2)24-18(23)17(22)14-12(4)20-13(5)15(19)16(14)21-8-6-11(3)7-9-21/h10-11H,6-9H2,1-5H3
InChIKeyICVPYFXOORFIGW-UHFFFAOYSA-N
MW397.31 g/mol
LogP3.83
Rot. Bonds4

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

propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate (PubChem CID 118307827) has the molecular formula C18H25BrN2O3 and a molecular weight of 397.31 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate
PubChem CID118307827
Molecular FormulaC18H25BrN2O3
Molecular Weight397.31 g/mol
Exact Mass396.10
IUPAC Namepropan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate
SMILESCc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CCC(C)CC2)c1Br
InChIInChI=1S/C18H25BrN2O3/c1-10(2)24-18(23)17(22)14-12(4)20-13(5)15(19)16(14)21-8-6-11(3)7-9-21/h10-11H,6-9H2,1-5H3
InChIKeyICVPYFXOORFIGW-UHFFFAOYSA-N
XLogP3.83
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate?
The IUPAC name of propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate (CID 118307827) is propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate.
What is the SMILES notation for propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate?
The canonical SMILES for propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate is Cc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CCC(C)CC2)c1Br.
What is the InChIKey of propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate?
The InChIKey is ICVPYFXOORFIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O3/c1-10(2)24-18(23)17(22)14-12(4)20-13(5)15(19)16(14)21-8-6-11(3)7-9-21/h10-11H,6-9H2,1-5H3.
What are the key properties of propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate?
propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate has a molecular weight of 397.31 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate is sourced from PubChem (CID 118307827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).