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

C19H27BrN2O3 — CID 118307729

IUPACpropan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate
SMILESCc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CCC(C)(C)CC2)c1Br
InChIInChI=1S/C19H27BrN2O3/c1-11(2)25-18(24)17(23)14-12(3)21-13(4)15(20)16(14)22-9-7-19(5,6)8-10-22/h11H,7-10H2,1-6H3
InChIKeyGQVPOMJMLTVCLY-UHFFFAOYSA-N
MW411.34 g/mol
LogP4.22
Rot. Bonds4

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

propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate (PubChem CID 118307729) has the molecular formula C19H27BrN2O3 and a molecular weight of 411.34 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate
PubChem CID118307729
Molecular FormulaC19H27BrN2O3
Molecular Weight411.34 g/mol
Exact Mass410.12
IUPAC Namepropan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate
SMILESCc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CCC(C)(C)CC2)c1Br
InChIInChI=1S/C19H27BrN2O3/c1-11(2)25-18(24)17(23)14-12(3)21-13(4)15(20)16(14)22-9-7-19(5,6)8-10-22/h11H,7-10H2,1-6H3
InChIKeyGQVPOMJMLTVCLY-UHFFFAOYSA-N
XLogP4.22
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 54.22
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-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
The IUPAC name of propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate (CID 118307729) is propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate.
What is the SMILES notation for propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
The canonical SMILES for propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate is Cc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CCC(C)(C)CC2)c1Br.
What is the InChIKey of propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
The InChIKey is GQVPOMJMLTVCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O3/c1-11(2)25-18(24)17(23)14-12(3)21-13(4)15(20)16(14)22-9-7-19(5,6)8-10-22/h11H,7-10H2,1-6H3.
What are the key properties of propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate has a molecular weight of 411.34 g/mol, XLogP of 4.22, 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-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate is sourced from PubChem (CID 118307729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).