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

C24H29BrN2O3 — CID 118307762

IUPACpropan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate
SMILESCc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CCC(Cc3ccccc3)CC2)c1Br
InChIInChI=1S/C24H29BrN2O3/c1-15(2)30-24(29)23(28)20-16(3)26-17(4)21(25)22(20)27-12-10-19(11-13-27)14-18-8-6-5-7-9-18/h5-9,15,19H,10-14H2,1-4H3
InChIKeyWRJDJOABPVXXHS-UHFFFAOYSA-N
MW473.41 g/mol
LogP5.05
Rot. Bonds6

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

propan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate (PubChem CID 118307762) has the molecular formula C24H29BrN2O3 and a molecular weight of 473.41 g/mol. Its IUPAC name is propan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate
PubChem CID118307762
Molecular FormulaC24H29BrN2O3
Molecular Weight473.41 g/mol
Exact Mass472.14
IUPAC Namepropan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate
SMILESCc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CCC(Cc3ccccc3)CC2)c1Br
InChIInChI=1S/C24H29BrN2O3/c1-15(2)30-24(29)23(28)20-16(3)26-17(4)21(25)22(20)27-12-10-19(11-13-27)14-18-8-6-5-7-9-18/h5-9,15,19H,10-14H2,1-4H3
InChIKeyWRJDJOABPVXXHS-UHFFFAOYSA-N
XLogP5.05
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.41
LogP ≤ 55.05
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-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
The IUPAC name of propan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate (CID 118307762) is propan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate.
What is the SMILES notation for propan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
The canonical SMILES for propan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate is Cc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CCC(Cc3ccccc3)CC2)c1Br.
What is the InChIKey of propan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
The InChIKey is WRJDJOABPVXXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O3/c1-15(2)30-24(29)23(28)20-16(3)26-17(4)21(25)22(20)27-12-10-19(11-13-27)14-18-8-6-5-7-9-18/h5-9,15,19H,10-14H2,1-4H3.
What are the key properties of propan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
propan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate has a molecular weight of 473.41 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate is sourced from PubChem (CID 118307762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).