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

C19H26BrN3O3 — CID 118307722

IUPACpropan-2-yl (2S)-2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
SMILESCc1nc(C)c([C@H](O)C(=O)OC(C)C)c(N2CCC(C)(C#N)CC2)c1Br
InChIInChI=1S/C19H26BrN3O3/c1-11(2)26-18(25)17(24)14-12(3)22-13(4)15(20)16(14)23-8-6-19(5,10-21)7-9-23/h11,17,24H,6-9H2,1-5H3/t17-/m0/s1
InChIKeyDYMIVTBXXYCMEE-KRWDZBQOSA-N
MW424.34 g/mol
LogP3.58
Rot. Bonds4

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

propan-2-yl (2S)-2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate (PubChem CID 118307722) has the molecular formula C19H26BrN3O3 and a molecular weight of 424.34 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
PubChem CID118307722
Molecular FormulaC19H26BrN3O3
Molecular Weight424.34 g/mol
Exact Mass423.12
IUPAC Namepropan-2-yl (2S)-2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
SMILESCc1nc(C)c([C@H](O)C(=O)OC(C)C)c(N2CCC(C)(C#N)CC2)c1Br
InChIInChI=1S/C19H26BrN3O3/c1-11(2)26-18(25)17(24)14-12(3)22-13(4)15(20)16(14)23-8-6-19(5,10-21)7-9-23/h11,17,24H,6-9H2,1-5H3/t17-/m0/s1
InChIKeyDYMIVTBXXYCMEE-KRWDZBQOSA-N
XLogP3.58
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate?
The IUPAC name of propan-2-yl (2S)-2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate (CID 118307722) is propan-2-yl (2S)-2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate.
What is the SMILES notation for propan-2-yl (2S)-2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate?
The canonical SMILES for propan-2-yl (2S)-2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate is Cc1nc(C)c([C@H](O)C(=O)OC(C)C)c(N2CCC(C)(C#N)CC2)c1Br.
What is the InChIKey of propan-2-yl (2S)-2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate?
The InChIKey is DYMIVTBXXYCMEE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26BrN3O3/c1-11(2)26-18(25)17(24)14-12(3)22-13(4)15(20)16(14)23-8-6-19(5,10-21)7-9-23/h11,17,24H,6-9H2,1-5H3/t17-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate?
propan-2-yl (2S)-2-[5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate has a molecular weight of 424.34 g/mol, XLogP of 3.58, 4 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-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate is sourced from PubChem (CID 118307722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).