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

C24H31BrN2O3 — CID 118307741

IUPACpropan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
SMILESCc1nc(C)c(C(O)C(=O)OC(C)C)c(N2CCC(Cc3ccccc3)CC2)c1Br
InChIInChI=1S/C24H31BrN2O3/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/h5-9,15,19,23,28H,10-14H2,1-4H3
InChIKeyUDNLAECVECDRFP-UHFFFAOYSA-N
MW475.43 g/mol
LogP4.91
Rot. Bonds6

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

propan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate (PubChem CID 118307741) has the molecular formula C24H31BrN2O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is propan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
PubChem CID118307741
Molecular FormulaC24H31BrN2O3
Molecular Weight475.43 g/mol
Exact Mass474.15
IUPAC Namepropan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
SMILESCc1nc(C)c(C(O)C(=O)OC(C)C)c(N2CCC(Cc3ccccc3)CC2)c1Br
InChIInChI=1S/C24H31BrN2O3/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/h5-9,15,19,23,28H,10-14H2,1-4H3
InChIKeyUDNLAECVECDRFP-UHFFFAOYSA-N
XLogP4.91
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate 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-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate?
The IUPAC name of propan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate (CID 118307741) is propan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate.
What is the SMILES notation for propan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate?
The canonical SMILES for propan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate 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-hydroxyacetate?
The InChIKey is UDNLAECVECDRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O3/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/h5-9,15,19,23,28H,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-hydroxyacetate?
propan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate has a molecular weight of 475.43 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 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-hydroxyacetate is sourced from PubChem (CID 118307741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).