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

C23H37BrN2O4 — CID 118307854

IUPACpropan-2-yl (2S)-2-[5-bromo-4-(4-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC1(C)CCN(c2c(Br)c(C)nc(C)c2[C@H](OC(C)(C)C)C(=O)OC(C)C)CC1
InChIInChI=1S/C23H37BrN2O4/c1-14(2)29-21(27)20(30-22(5,6)7)17-15(3)25-16(4)18(24)19(17)26-12-10-23(8,28-9)11-13-26/h14,20H,10-13H2,1-9H3/t20-/m0/s1
InChIKeyZRAIFEVMUOUIQH-FQEVSTJZSA-N
MW485.46 g/mol
LogP5.27
Rot. Bonds6

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

propan-2-yl (2S)-2-[5-bromo-4-(4-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118307854) has the molecular formula C23H37BrN2O4 and a molecular weight of 485.46 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[5-bromo-4-(4-methoxy-4-methylpiperidin-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-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118307854
Molecular FormulaC23H37BrN2O4
Molecular Weight485.46 g/mol
Exact Mass484.19
IUPAC Namepropan-2-yl (2S)-2-[5-bromo-4-(4-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC1(C)CCN(c2c(Br)c(C)nc(C)c2[C@H](OC(C)(C)C)C(=O)OC(C)C)CC1
InChIInChI=1S/C23H37BrN2O4/c1-14(2)29-21(27)20(30-22(5,6)7)17-15(3)25-16(4)18(24)19(17)26-12-10-23(8,28-9)11-13-26/h14,20H,10-13H2,1-9H3/t20-/m0/s1
InChIKeyZRAIFEVMUOUIQH-FQEVSTJZSA-N
XLogP5.27
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propan-2-yl (2S)-2-[5-bromo-4-(4-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[5-bromo-4-(4-methoxy-4-methylpiperidin-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-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118307854) is propan-2-yl (2S)-2-[5-bromo-4-(4-methoxy-4-methylpiperidin-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-methoxy-4-methylpiperidin-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-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC1(C)CCN(c2c(Br)c(C)nc(C)c2[C@H](OC(C)(C)C)C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl (2S)-2-[5-bromo-4-(4-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is ZRAIFEVMUOUIQH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H37BrN2O4/c1-14(2)29-21(27)20(30-22(5,6)7)17-15(3)25-16(4)18(24)19(17)26-12-10-23(8,28-9)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-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
propan-2-yl (2S)-2-[5-bromo-4-(4-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 485.46 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[5-bromo-4-(4-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118307854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).