propan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-methyl-4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate

C20H30BrN3O3 — CID 138497911

IUPACpropan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-methyl-4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate
SMILESC/N=C/C1(C)CCN(c2c(Br)c(C)nc(C)c2[C@H](O)C(=O)OC(C)C)CC1
InChIInChI=1S/C20H30BrN3O3/c1-12(2)27-19(26)18(25)15-13(3)23-14(4)16(21)17(15)24-9-7-20(5,8-10-24)11-22-6/h11-12,18,25H,7-10H2,1-6H3/b22-11+/t18-/m0/s1
InChIKeyVUAWESNSORSFLO-QPHXDFOYSA-N
MW440.38 g/mol
LogP3.75
Rot. Bonds5

About propan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-methyl-4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate

propan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-methyl-4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate (PubChem CID 138497911) has the molecular formula C20H30BrN3O3 and a molecular weight of 440.38 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-methyl-4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-methyl-4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate
PubChem CID138497911
Molecular FormulaC20H30BrN3O3
Molecular Weight440.38 g/mol
Exact Mass439.15
IUPAC Namepropan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-methyl-4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate
SMILESC/N=C/C1(C)CCN(c2c(Br)c(C)nc(C)c2[C@H](O)C(=O)OC(C)C)CC1
InChIInChI=1S/C20H30BrN3O3/c1-12(2)27-19(26)18(25)15-13(3)23-14(4)16(21)17(15)24-9-7-20(5,8-10-24)11-22-6/h11-12,18,25H,7-10H2,1-6H3/b22-11+/t18-/m0/s1
InChIKeyVUAWESNSORSFLO-QPHXDFOYSA-N
XLogP3.75
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-methyl-4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate?
The IUPAC name of propan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-methyl-4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate (CID 138497911) is propan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-methyl-4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate.
What is the SMILES notation for propan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-methyl-4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate?
The canonical SMILES for propan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-methyl-4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate is C/N=C/C1(C)CCN(c2c(Br)c(C)nc(C)c2[C@H](O)C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-methyl-4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate?
The InChIKey is VUAWESNSORSFLO-QPHXDFOYSA-N. The full InChI is InChI=1S/C20H30BrN3O3/c1-12(2)27-19(26)18(25)15-13(3)23-14(4)16(21)17(15)24-9-7-20(5,8-10-24)11-22-6/h11-12,18,25H,7-10H2,1-6H3/b22-11+/t18-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-methyl-4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate?
propan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-methyl-4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate has a molecular weight of 440.38 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-methyl-4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate is sourced from PubChem (CID 138497911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).