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

C20H27BrN2O3 — CID 118307795

IUPACpropan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-oxoacetate
SMILESCC(C)=C1CCN(c2c(Br)c(C)nc(C)c2C(=O)C(=O)OC(C)C)CC1
InChIInChI=1S/C20H27BrN2O3/c1-11(2)15-7-9-23(10-8-15)18-16(13(5)22-14(6)17(18)21)19(24)20(25)26-12(3)4/h12H,7-10H2,1-6H3
InChIKeyZRJNKUQZPTUFMC-UHFFFAOYSA-N
MW423.35 g/mol
LogP4.53
Rot. Bonds4

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

propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-oxoacetate (PubChem CID 118307795) has the molecular formula C20H27BrN2O3 and a molecular weight of 423.35 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-oxoacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-oxoacetate
PubChem CID118307795
Molecular FormulaC20H27BrN2O3
Molecular Weight423.35 g/mol
Exact Mass422.12
IUPAC Namepropan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-oxoacetate
SMILESCC(C)=C1CCN(c2c(Br)c(C)nc(C)c2C(=O)C(=O)OC(C)C)CC1
InChIInChI=1S/C20H27BrN2O3/c1-11(2)15-7-9-23(10-8-15)18-16(13(5)22-14(6)17(18)21)19(24)20(25)26-12(3)4/h12H,7-10H2,1-6H3
InChIKeyZRJNKUQZPTUFMC-UHFFFAOYSA-N
XLogP4.53
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-oxoacetate?
The IUPAC name of propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-oxoacetate (CID 118307795) is propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-oxoacetate.
What is the SMILES notation for propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-oxoacetate?
The canonical SMILES for propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-oxoacetate is CC(C)=C1CCN(c2c(Br)c(C)nc(C)c2C(=O)C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-oxoacetate?
The InChIKey is ZRJNKUQZPTUFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O3/c1-11(2)15-7-9-23(10-8-15)18-16(13(5)22-14(6)17(18)21)19(24)20(25)26-12(3)4/h12H,7-10H2,1-6H3.
What are the key properties of propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-oxoacetate?
propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-oxoacetate has a molecular weight of 423.35 g/mol, XLogP of 4.53, 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-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-oxoacetate is sourced from PubChem (CID 118307795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).