tert-butyl N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]carbamate

C24H32N4O3 — CID 170392088

IUPACtert-butyl N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]carbamate
SMILESC[C@@H]1CN(c2cccc(/C=C/c3ccnc(CNC(=O)OC(C)(C)C)c3)n2)C[C@H](C)O1
InChIInChI=1S/C24H32N4O3/c1-17-15-28(16-18(2)30-17)22-8-6-7-20(27-22)10-9-19-11-12-25-21(13-19)14-26-23(29)31-24(3,4)5/h6-13,17-18H,14-16H2,1-5H3,(H,26,29)/b10-9+/t17-,18+
InChIKeyXRESWPLJGFRYMV-JKXAQMCXSA-N
MW424.55 g/mol
LogP4.29
Rot. Bonds5

About tert-butyl N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]carbamate

tert-butyl N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]carbamate (PubChem CID 170392088) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is tert-butyl N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]carbamate
PubChem CID170392088
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Nametert-butyl N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]carbamate
SMILESC[C@@H]1CN(c2cccc(/C=C/c3ccnc(CNC(=O)OC(C)(C)C)c3)n2)C[C@H](C)O1
InChIInChI=1S/C24H32N4O3/c1-17-15-28(16-18(2)30-17)22-8-6-7-20(27-22)10-9-19-11-12-25-21(13-19)14-26-23(29)31-24(3,4)5/h6-13,17-18H,14-16H2,1-5H3,(H,26,29)/b10-9+/t17-,18+
InChIKeyXRESWPLJGFRYMV-JKXAQMCXSA-N
XLogP4.29
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]carbamate (CID 170392088) is tert-butyl N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]carbamate is C[C@@H]1CN(c2cccc(/C=C/c3ccnc(CNC(=O)OC(C)(C)C)c3)n2)C[C@H](C)O1.
What is the InChIKey of tert-butyl N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]carbamate?
The InChIKey is XRESWPLJGFRYMV-JKXAQMCXSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-17-15-28(16-18(2)30-17)22-8-6-7-20(27-22)10-9-19-11-12-25-21(13-19)14-26-23(29)31-24(3,4)5/h6-13,17-18H,14-16H2,1-5H3,(H,26,29)/b10-9+/t17-,18+.
What are the key properties of tert-butyl N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]carbamate?
tert-butyl N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]carbamate has a molecular weight of 424.55 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 170392088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).