[2-[4-[4-[(2R)-2-acetamido-3-methyl-5-oxo-2H-furan-4-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(dimethylamino)-2-oxoethyl] acetate

C24H29N3O6 — CID 54121222

IUPAC[2-[4-[4-[(2R)-2-acetamido-3-methyl-5-oxo-2H-furan-4-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(dimethylamino)-2-oxoethyl] acetate
SMILESCC(=O)N[C@@H]1OC(=O)C(c2ccc(C3=CCN(C(=O)C(OC(C)=O)N(C)C)CC3)cc2)=C1C
InChIInChI=1S/C24H29N3O6/c1-14-20(24(31)33-21(14)25-15(2)28)19-8-6-17(7-9-19)18-10-12-27(13-11-18)22(30)23(26(4)5)32-16(3)29/h6-10,21,23H,11-13H2,1-5H3,(H,25,28)/t21-,23?/m1/s1
InChIKeyNNVBAKHZNGKQNC-FKHAVUOCSA-N
MW455.51 g/mol
LogP1.55
Rot. Bonds6

About [2-[4-[4-[(2R)-2-acetamido-3-methyl-5-oxo-2H-furan-4-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(dimethylamino)-2-oxoethyl] acetate

[2-[4-[4-[(2R)-2-acetamido-3-methyl-5-oxo-2H-furan-4-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(dimethylamino)-2-oxoethyl] acetate (PubChem CID 54121222) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is [2-[4-[4-[(2R)-2-acetamido-3-methyl-5-oxo-2H-furan-4-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(dimethylamino)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[4-[4-[(2R)-2-acetamido-3-methyl-5-oxo-2H-furan-4-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(dimethylamino)-2-oxoethyl] acetate
PubChem CID54121222
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name[2-[4-[4-[(2R)-2-acetamido-3-methyl-5-oxo-2H-furan-4-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(dimethylamino)-2-oxoethyl] acetate
SMILESCC(=O)N[C@@H]1OC(=O)C(c2ccc(C3=CCN(C(=O)C(OC(C)=O)N(C)C)CC3)cc2)=C1C
InChIInChI=1S/C24H29N3O6/c1-14-20(24(31)33-21(14)25-15(2)28)19-8-6-17(7-9-19)18-10-12-27(13-11-18)22(30)23(26(4)5)32-16(3)29/h6-10,21,23H,11-13H2,1-5H3,(H,25,28)/t21-,23?/m1/s1
InChIKeyNNVBAKHZNGKQNC-FKHAVUOCSA-N
XLogP1.55
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-[4-[4-[(2R)-2-acetamido-3-methyl-5-oxo-2H-furan-4-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(dimethylamino)-2-oxoethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[(2R)-2-acetamido-3-methyl-5-oxo-2H-furan-4-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(dimethylamino)-2-oxoethyl] acetate?
The IUPAC name of [2-[4-[4-[(2R)-2-acetamido-3-methyl-5-oxo-2H-furan-4-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(dimethylamino)-2-oxoethyl] acetate (CID 54121222) is [2-[4-[4-[(2R)-2-acetamido-3-methyl-5-oxo-2H-furan-4-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(dimethylamino)-2-oxoethyl] acetate.
What is the SMILES notation for [2-[4-[4-[(2R)-2-acetamido-3-methyl-5-oxo-2H-furan-4-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(dimethylamino)-2-oxoethyl] acetate?
The canonical SMILES for [2-[4-[4-[(2R)-2-acetamido-3-methyl-5-oxo-2H-furan-4-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(dimethylamino)-2-oxoethyl] acetate is CC(=O)N[C@@H]1OC(=O)C(c2ccc(C3=CCN(C(=O)C(OC(C)=O)N(C)C)CC3)cc2)=C1C.
What is the InChIKey of [2-[4-[4-[(2R)-2-acetamido-3-methyl-5-oxo-2H-furan-4-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(dimethylamino)-2-oxoethyl] acetate?
The InChIKey is NNVBAKHZNGKQNC-FKHAVUOCSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-14-20(24(31)33-21(14)25-15(2)28)19-8-6-17(7-9-19)18-10-12-27(13-11-18)22(30)23(26(4)5)32-16(3)29/h6-10,21,23H,11-13H2,1-5H3,(H,25,28)/t21-,23?/m1/s1.
What are the key properties of [2-[4-[4-[(2R)-2-acetamido-3-methyl-5-oxo-2H-furan-4-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(dimethylamino)-2-oxoethyl] acetate?
[2-[4-[4-[(2R)-2-acetamido-3-methyl-5-oxo-2H-furan-4-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(dimethylamino)-2-oxoethyl] acetate has a molecular weight of 455.51 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-[(2R)-2-acetamido-3-methyl-5-oxo-2H-furan-4-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(dimethylamino)-2-oxoethyl] acetate is sourced from PubChem (CID 54121222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).