(E)-N-[1-[[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide

C24H27N3O4 — CID 170076189

IUPAC(E)-N-[1-[[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide
SMILESCC(C)Cc1cccc2nc(Cn3cccc(NC(=O)CCC/C=C/C=O)c3=O)oc12
InChIInChI=1S/C24H27N3O4/c1-17(2)15-18-9-7-10-19-23(18)31-22(26-19)16-27-13-8-11-20(24(27)30)25-21(29)12-5-3-4-6-14-28/h4,6-11,13-14,17H,3,5,12,15-16H2,1-2H3,(H,25,29)/b6-4+
InChIKeyDLYDWMAKFKQSJY-GQCTYLIASA-N
MW421.50 g/mol
LogP4.10
Rot. Bonds10

About (E)-N-[1-[[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide

(E)-N-[1-[[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide (PubChem CID 170076189) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (E)-N-[1-[[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide.

Molecular Properties

Compound Name(E)-N-[1-[[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide
PubChem CID170076189
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(E)-N-[1-[[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide
SMILESCC(C)Cc1cccc2nc(Cn3cccc(NC(=O)CCC/C=C/C=O)c3=O)oc12
InChIInChI=1S/C24H27N3O4/c1-17(2)15-18-9-7-10-19-23(18)31-22(26-19)16-27-13-8-11-20(24(27)30)25-21(29)12-5-3-4-6-14-28/h4,6-11,13-14,17H,3,5,12,15-16H2,1-2H3,(H,25,29)/b6-4+
InChIKeyDLYDWMAKFKQSJY-GQCTYLIASA-N
XLogP4.10
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide?
The IUPAC name of (E)-N-[1-[[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide (CID 170076189) is (E)-N-[1-[[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide.
What is the SMILES notation for (E)-N-[1-[[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide?
The canonical SMILES for (E)-N-[1-[[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide is CC(C)Cc1cccc2nc(Cn3cccc(NC(=O)CCC/C=C/C=O)c3=O)oc12.
What is the InChIKey of (E)-N-[1-[[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide?
The InChIKey is DLYDWMAKFKQSJY-GQCTYLIASA-N. The full InChI is InChI=1S/C24H27N3O4/c1-17(2)15-18-9-7-10-19-23(18)31-22(26-19)16-27-13-8-11-20(24(27)30)25-21(29)12-5-3-4-6-14-28/h4,6-11,13-14,17H,3,5,12,15-16H2,1-2H3,(H,25,29)/b6-4+.
What are the key properties of (E)-N-[1-[[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide?
(E)-N-[1-[[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide has a molecular weight of 421.50 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide is sourced from PubChem (CID 170076189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).