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

C23H37BrN2O3 — CID 118307891

IUPACpropan-2-yl (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c(N2CCC(C)(C)CC2)c1Br
InChIInChI=1S/C23H37BrN2O3/c1-14(2)28-21(27)20(29-22(5,6)7)17-15(3)25-16(4)18(24)19(17)26-12-10-23(8,9)11-13-26/h14,20H,10-13H2,1-9H3/t20-/m0/s1
InChIKeyQKLQXAZOLYAWPR-FQEVSTJZSA-N
MW469.46 g/mol
LogP5.90
Rot. Bonds5

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

propan-2-yl (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118307891) has the molecular formula C23H37BrN2O3 and a molecular weight of 469.46 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118307891
Molecular FormulaC23H37BrN2O3
Molecular Weight469.46 g/mol
Exact Mass468.20
IUPAC Namepropan-2-yl (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c(N2CCC(C)(C)CC2)c1Br
InChIInChI=1S/C23H37BrN2O3/c1-14(2)28-21(27)20(29-22(5,6)7)17-15(3)25-16(4)18(24)19(17)26-12-10-23(8,9)11-13-26/h14,20H,10-13H2,1-9H3/t20-/m0/s1
InChIKeyQKLQXAZOLYAWPR-FQEVSTJZSA-N
XLogP5.90
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of propan-2-yl (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118307891) is propan-2-yl (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for propan-2-yl (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for propan-2-yl (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c(N2CCC(C)(C)CC2)c1Br.
What is the InChIKey of propan-2-yl (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is QKLQXAZOLYAWPR-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H37BrN2O3/c1-14(2)28-21(27)20(29-22(5,6)7)17-15(3)25-16(4)18(24)19(17)26-12-10-23(8,9)11-13-26/h14,20H,10-13H2,1-9H3/t20-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
propan-2-yl (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 469.46 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118307891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).