tert-butyl 2-[4-(1-benzyl-6-oxo-5-propanoyl-3-pyridinyl)-4-oxobutyl]morpholine-4-carboxylate

C28H36N2O6 — CID 146967144

IUPACtert-butyl 2-[4-(1-benzyl-6-oxo-5-propanoyl-3-pyridinyl)-4-oxobutyl]morpholine-4-carboxylate
SMILESCCC(=O)c1cc(C(=O)CCCC2CN(C(=O)OC(C)(C)C)CCO2)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C28H36N2O6/c1-5-24(31)23-16-21(18-30(26(23)33)17-20-10-7-6-8-11-20)25(32)13-9-12-22-19-29(14-15-35-22)27(34)36-28(2,3)4/h6-8,10-11,16,18,22H,5,9,12-15,17,19H2,1-4H3
InChIKeyALSIVHXXMHQDJC-UHFFFAOYSA-N
MW496.60 g/mol
LogP4.48
Rot. Bonds9

About tert-butyl 2-[4-(1-benzyl-6-oxo-5-propanoyl-3-pyridinyl)-4-oxobutyl]morpholine-4-carboxylate

tert-butyl 2-[4-(1-benzyl-6-oxo-5-propanoyl-3-pyridinyl)-4-oxobutyl]morpholine-4-carboxylate (PubChem CID 146967144) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is tert-butyl 2-[4-(1-benzyl-6-oxo-5-propanoyl-3-pyridinyl)-4-oxobutyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(1-benzyl-6-oxo-5-propanoyl-3-pyridinyl)-4-oxobutyl]morpholine-4-carboxylate
PubChem CID146967144
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Nametert-butyl 2-[4-(1-benzyl-6-oxo-5-propanoyl-3-pyridinyl)-4-oxobutyl]morpholine-4-carboxylate
SMILESCCC(=O)c1cc(C(=O)CCCC2CN(C(=O)OC(C)(C)C)CCO2)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C28H36N2O6/c1-5-24(31)23-16-21(18-30(26(23)33)17-20-10-7-6-8-11-20)25(32)13-9-12-22-19-29(14-15-35-22)27(34)36-28(2,3)4/h6-8,10-11,16,18,22H,5,9,12-15,17,19H2,1-4H3
InChIKeyALSIVHXXMHQDJC-UHFFFAOYSA-N
XLogP4.48
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(1-benzyl-6-oxo-5-propanoyl-3-pyridinyl)-4-oxobutyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[4-(1-benzyl-6-oxo-5-propanoyl-3-pyridinyl)-4-oxobutyl]morpholine-4-carboxylate (CID 146967144) is tert-butyl 2-[4-(1-benzyl-6-oxo-5-propanoyl-3-pyridinyl)-4-oxobutyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(1-benzyl-6-oxo-5-propanoyl-3-pyridinyl)-4-oxobutyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(1-benzyl-6-oxo-5-propanoyl-3-pyridinyl)-4-oxobutyl]morpholine-4-carboxylate is CCC(=O)c1cc(C(=O)CCCC2CN(C(=O)OC(C)(C)C)CCO2)cn(Cc2ccccc2)c1=O.
What is the InChIKey of tert-butyl 2-[4-(1-benzyl-6-oxo-5-propanoyl-3-pyridinyl)-4-oxobutyl]morpholine-4-carboxylate?
The InChIKey is ALSIVHXXMHQDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-5-24(31)23-16-21(18-30(26(23)33)17-20-10-7-6-8-11-20)25(32)13-9-12-22-19-29(14-15-35-22)27(34)36-28(2,3)4/h6-8,10-11,16,18,22H,5,9,12-15,17,19H2,1-4H3.
What are the key properties of tert-butyl 2-[4-(1-benzyl-6-oxo-5-propanoyl-3-pyridinyl)-4-oxobutyl]morpholine-4-carboxylate?
tert-butyl 2-[4-(1-benzyl-6-oxo-5-propanoyl-3-pyridinyl)-4-oxobutyl]morpholine-4-carboxylate has a molecular weight of 496.60 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(1-benzyl-6-oxo-5-propanoyl-3-pyridinyl)-4-oxobutyl]morpholine-4-carboxylate is sourced from PubChem (CID 146967144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).