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

C20H29BrN2O3 — CID 118307781

IUPACpropan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate
SMILESCC(C)=C1CCN(c2c(Br)c(C)nc(C)c2C(O)C(=O)OC(C)C)CC1
InChIInChI=1S/C20H29BrN2O3/c1-11(2)15-7-9-23(10-8-15)18-16(13(5)22-14(6)17(18)21)19(24)20(25)26-12(3)4/h12,19,24H,7-10H2,1-6H3
InChIKeyDLOWJQMVPHIVMI-UHFFFAOYSA-N
MW425.37 g/mol
LogP4.38
Rot. Bonds4

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

propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate (PubChem CID 118307781) has the molecular formula C20H29BrN2O3 and a molecular weight of 425.37 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate
PubChem CID118307781
Molecular FormulaC20H29BrN2O3
Molecular Weight425.37 g/mol
Exact Mass424.14
IUPAC Namepropan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate
SMILESCC(C)=C1CCN(c2c(Br)c(C)nc(C)c2C(O)C(=O)OC(C)C)CC1
InChIInChI=1S/C20H29BrN2O3/c1-11(2)15-7-9-23(10-8-15)18-16(13(5)22-14(6)17(18)21)19(24)20(25)26-12(3)4/h12,19,24H,7-10H2,1-6H3
InChIKeyDLOWJQMVPHIVMI-UHFFFAOYSA-N
XLogP4.38
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate?
The IUPAC name of propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate (CID 118307781) is propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate.
What is the SMILES notation for propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate?
The canonical SMILES for propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate is CC(C)=C1CCN(c2c(Br)c(C)nc(C)c2C(O)C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate?
The InChIKey is DLOWJQMVPHIVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O3/c1-11(2)15-7-9-23(10-8-15)18-16(13(5)22-14(6)17(18)21)19(24)20(25)26-12(3)4/h12,19,24H,7-10H2,1-6H3.
What are the key properties of propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate?
propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate has a molecular weight of 425.37 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate is sourced from PubChem (CID 118307781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).