[2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]-1,2,3,6-tetrahydropyridin-6-yl]-2-oxoethyl] acetate

C22H24N2O6 — CID 67589401

IUPAC[2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]-1,2,3,6-tetrahydropyridin-6-yl]-2-oxoethyl] acetate
SMILESCC(=O)NC[C@H]1C=C(c2ccc(C3=CC(C(=O)COC(C)=O)NCC3)cc2)C(=O)O1
InChIInChI=1S/C22H24N2O6/c1-13(25)24-11-18-10-19(22(28)30-18)16-5-3-15(4-6-16)17-7-8-23-20(9-17)21(27)12-29-14(2)26/h3-6,9-10,18,20,23H,7-8,11-12H2,1-2H3,(H,24,25)/t18-,20?/m1/s1
InChIKeyIQYJTYXKOAPFFJ-QSVWIEALSA-N
MW412.44 g/mol
LogP1.01
Rot. Bonds7

About [2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]-1,2,3,6-tetrahydropyridin-6-yl]-2-oxoethyl] acetate

[2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]-1,2,3,6-tetrahydropyridin-6-yl]-2-oxoethyl] acetate (PubChem CID 67589401) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is [2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]-1,2,3,6-tetrahydropyridin-6-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]-1,2,3,6-tetrahydropyridin-6-yl]-2-oxoethyl] acetate
PubChem CID67589401
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name[2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]-1,2,3,6-tetrahydropyridin-6-yl]-2-oxoethyl] acetate
SMILESCC(=O)NC[C@H]1C=C(c2ccc(C3=CC(C(=O)COC(C)=O)NCC3)cc2)C(=O)O1
InChIInChI=1S/C22H24N2O6/c1-13(25)24-11-18-10-19(22(28)30-18)16-5-3-15(4-6-16)17-7-8-23-20(9-17)21(27)12-29-14(2)26/h3-6,9-10,18,20,23H,7-8,11-12H2,1-2H3,(H,24,25)/t18-,20?/m1/s1
InChIKeyIQYJTYXKOAPFFJ-QSVWIEALSA-N
XLogP1.01
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]-1,2,3,6-tetrahydropyridin-6-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]-1,2,3,6-tetrahydropyridin-6-yl]-2-oxoethyl] acetate (CID 67589401) is [2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]-1,2,3,6-tetrahydropyridin-6-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]-1,2,3,6-tetrahydropyridin-6-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]-1,2,3,6-tetrahydropyridin-6-yl]-2-oxoethyl] acetate is CC(=O)NC[C@H]1C=C(c2ccc(C3=CC(C(=O)COC(C)=O)NCC3)cc2)C(=O)O1.
What is the InChIKey of [2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]-1,2,3,6-tetrahydropyridin-6-yl]-2-oxoethyl] acetate?
The InChIKey is IQYJTYXKOAPFFJ-QSVWIEALSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-13(25)24-11-18-10-19(22(28)30-18)16-5-3-15(4-6-16)17-7-8-23-20(9-17)21(27)12-29-14(2)26/h3-6,9-10,18,20,23H,7-8,11-12H2,1-2H3,(H,24,25)/t18-,20?/m1/s1.
What are the key properties of [2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]-1,2,3,6-tetrahydropyridin-6-yl]-2-oxoethyl] acetate?
[2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]-1,2,3,6-tetrahydropyridin-6-yl]-2-oxoethyl] acetate has a molecular weight of 412.44 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]-1,2,3,6-tetrahydropyridin-6-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 67589401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).