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

C23H27BrN2O3 — CID 118307748

IUPACpropan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-phenylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate
SMILESCc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CCC(c3ccccc3)CC2)c1Br
InChIInChI=1S/C23H27BrN2O3/c1-14(2)29-23(28)22(27)19-15(3)25-16(4)20(24)21(19)26-12-10-18(11-13-26)17-8-6-5-7-9-17/h5-9,14,18H,10-13H2,1-4H3
InChIKeyDNSXIUKFPKGZAF-UHFFFAOYSA-N
MW459.38 g/mol
LogP4.98
Rot. Bonds5

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

propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-phenylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate (PubChem CID 118307748) has the molecular formula C23H27BrN2O3 and a molecular weight of 459.38 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-phenylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-phenylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate
PubChem CID118307748
Molecular FormulaC23H27BrN2O3
Molecular Weight459.38 g/mol
Exact Mass458.12
IUPAC Namepropan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-phenylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate
SMILESCc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CCC(c3ccccc3)CC2)c1Br
InChIInChI=1S/C23H27BrN2O3/c1-14(2)29-23(28)22(27)19-15(3)25-16(4)20(24)21(19)26-12-10-18(11-13-26)17-8-6-5-7-9-17/h5-9,14,18H,10-13H2,1-4H3
InChIKeyDNSXIUKFPKGZAF-UHFFFAOYSA-N
XLogP4.98
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-phenylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate?
The IUPAC name of propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-phenylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate (CID 118307748) is propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-phenylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate.
What is the SMILES notation for propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-phenylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate?
The canonical SMILES for propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-phenylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate is Cc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CCC(c3ccccc3)CC2)c1Br.
What is the InChIKey of propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-phenylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate?
The InChIKey is DNSXIUKFPKGZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O3/c1-14(2)29-23(28)22(27)19-15(3)25-16(4)20(24)21(19)26-12-10-18(11-13-26)17-8-6-5-7-9-17/h5-9,14,18H,10-13H2,1-4H3.
What are the key properties of propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-phenylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate?
propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-phenylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate has a molecular weight of 459.38 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 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-phenylpiperidin-1-yl)-3-pyridinyl]-2-oxoacetate is sourced from PubChem (CID 118307748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).