tert-butyl 4-[2-[[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]amino]ethyl]piperidine-1-carboxylate

C28H38N4O5 — CID 123967561

IUPACtert-butyl 4-[2-[[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNC(C(=O)NCCc2ccncc2)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C28H38N4O5/c1-28(2,3)37-27(34)32-16-10-21(11-17-32)8-14-30-25(22-4-5-23-24(18-22)36-19-35-23)26(33)31-15-9-20-6-12-29-13-7-20/h4-7,12-13,18,21,25,30H,8-11,14-17,19H2,1-3H3,(H,31,33)
InChIKeyJJDIABYBUVMRAT-UHFFFAOYSA-N
MW510.64 g/mol
LogP3.84
Rot. Bonds9

About tert-butyl 4-[2-[[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]amino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 123967561) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is tert-butyl 4-[2-[[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]amino]ethyl]piperidine-1-carboxylate
PubChem CID123967561
Molecular FormulaC28H38N4O5
Molecular Weight510.64 g/mol
Exact Mass510.28
IUPAC Nametert-butyl 4-[2-[[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNC(C(=O)NCCc2ccncc2)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C28H38N4O5/c1-28(2,3)37-27(34)32-16-10-21(11-17-32)8-14-30-25(22-4-5-23-24(18-22)36-19-35-23)26(33)31-15-9-20-6-12-29-13-7-20/h4-7,12-13,18,21,25,30H,8-11,14-17,19H2,1-3H3,(H,31,33)
InChIKeyJJDIABYBUVMRAT-UHFFFAOYSA-N
XLogP3.84
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]amino]ethyl]piperidine-1-carboxylate (CID 123967561) is tert-butyl 4-[2-[[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]amino]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCNC(C(=O)NCCc2ccncc2)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of tert-butyl 4-[2-[[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is JJDIABYBUVMRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-28(2,3)37-27(34)32-16-10-21(11-17-32)8-14-30-25(22-4-5-23-24(18-22)36-19-35-23)26(33)31-15-9-20-6-12-29-13-7-20/h4-7,12-13,18,21,25,30H,8-11,14-17,19H2,1-3H3,(H,31,33).
What are the key properties of tert-butyl 4-[2-[[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]amino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 510.64 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[1-(1,3-benzodioxol-5-yl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 123967561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).