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

C28H39BrN2O3 — CID 118307777

IUPACpropan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1nc(C)c(C(OC(C)(C)C)C(=O)OC(C)C)c(N2CCC(Cc3ccccc3)CC2)c1Br
InChIInChI=1S/C28H39BrN2O3/c1-18(2)33-27(32)26(34-28(5,6)7)23-19(3)30-20(4)24(29)25(23)31-15-13-22(14-16-31)17-21-11-9-8-10-12-21/h8-12,18,22,26H,13-17H2,1-7H3
InChIKeyPJIXORWPCPYZFB-UHFFFAOYSA-N
MW531.54 g/mol
LogP6.73
Rot. Bonds7

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

propan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118307777) has the molecular formula C28H39BrN2O3 and a molecular weight of 531.54 g/mol. Its IUPAC name is propan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118307777
Molecular FormulaC28H39BrN2O3
Molecular Weight531.54 g/mol
Exact Mass530.21
IUPAC Namepropan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1nc(C)c(C(OC(C)(C)C)C(=O)OC(C)C)c(N2CCC(Cc3ccccc3)CC2)c1Br
InChIInChI=1S/C28H39BrN2O3/c1-18(2)33-27(32)26(34-28(5,6)7)23-19(3)30-20(4)24(29)25(23)31-15-13-22(14-16-31)17-21-11-9-8-10-12-21/h8-12,18,22,26H,13-17H2,1-7H3
InChIKeyPJIXORWPCPYZFB-UHFFFAOYSA-N
XLogP6.73
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of propan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118307777) is propan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for propan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for propan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1nc(C)c(C(OC(C)(C)C)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-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is PJIXORWPCPYZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39BrN2O3/c1-18(2)33-27(32)26(34-28(5,6)7)23-19(3)30-20(4)24(29)25(23)31-15-13-22(14-16-31)17-21-11-9-8-10-12-21/h8-12,18,22,26H,13-17H2,1-7H3.
What are the key properties of propan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
propan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 531.54 g/mol, XLogP of 6.73, 7 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-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118307777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).