(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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Related Compounds

(E)-7-oxo-N-[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]hept-5-enamide
CID 170072444
(E)-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N-methylhept-2-enediamide
CID 170071714
methyl carbamate;(E)-N-[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxo-7-pyrrolidin-1-ylhept-5-enamide
CID 153402864
(E)-N,N-dimethyl-N'-[1-[[6-methyl-4-(2-methylpropyl)-1H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide
CID 170071375
(E)-N-[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide
CID 170076737
(E)-N,N-dimethyl-N'-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;methyl carbamate
CID 153403180
methyl N-[7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
CID 175356344
(E)-N'-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
CID 153403171
cyclopropylmethyl formate;dimethylcarbamic acid;N,N-dimethylmethanamine;(E)-N-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide
CID 153402987
(3S)-3-[[1-(1,3-benzoxazol-2-ylmethyl)-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768710
[7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
CID 146347968
methyl N-[(E,2S)-7-amino-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
CID 146363571

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).