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

C19H27BrN2O4 — CID 118307809

IUPACpropan-2-yl 2-[5-bromo-4-(4-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate
SMILESCOC1(C)CCN(c2c(Br)c(C)nc(C)c2C(=O)C(=O)OC(C)C)CC1
InChIInChI=1S/C19H27BrN2O4/c1-11(2)26-18(24)17(23)14-12(3)21-13(4)15(20)16(14)22-9-7-19(5,25-6)8-10-22/h11H,7-10H2,1-6H3
InChIKeyVBVLABKVGILJKH-UHFFFAOYSA-N
MW427.34 g/mol
LogP3.60
Rot. Bonds5

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

propan-2-yl 2-[5-bromo-4-(4-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate (PubChem CID 118307809) has the molecular formula C19H27BrN2O4 and a molecular weight of 427.34 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-4-(4-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-bromo-4-(4-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate
PubChem CID118307809
Molecular FormulaC19H27BrN2O4
Molecular Weight427.34 g/mol
Exact Mass426.12
IUPAC Namepropan-2-yl 2-[5-bromo-4-(4-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate
SMILESCOC1(C)CCN(c2c(Br)c(C)nc(C)c2C(=O)C(=O)OC(C)C)CC1
InChIInChI=1S/C19H27BrN2O4/c1-11(2)26-18(24)17(23)14-12(3)21-13(4)15(20)16(14)22-9-7-19(5,25-6)8-10-22/h11H,7-10H2,1-6H3
InChIKeyVBVLABKVGILJKH-UHFFFAOYSA-N
XLogP3.60
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 53.60
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-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
The IUPAC name of propan-2-yl 2-[5-bromo-4-(4-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate (CID 118307809) is propan-2-yl 2-[5-bromo-4-(4-methoxy-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-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
The canonical SMILES for propan-2-yl 2-[5-bromo-4-(4-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate is COC1(C)CCN(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-4-(4-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
The InChIKey is VBVLABKVGILJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O4/c1-11(2)26-18(24)17(23)14-12(3)21-13(4)15(20)16(14)22-9-7-19(5,25-6)8-10-22/h11H,7-10H2,1-6H3.
What are the key properties of propan-2-yl 2-[5-bromo-4-(4-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
propan-2-yl 2-[5-bromo-4-(4-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate has a molecular weight of 427.34 g/mol, XLogP of 3.60, 5 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-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate is sourced from PubChem (CID 118307809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).