3-acetyl-1,5-dibenzylpyridin-2-one;4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid;dimethyl oxalate;methyl 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoate

C72H65N3O16 — CID 158113541

IUPAC3-acetyl-1,5-dibenzylpyridin-2-one;4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid;dimethyl oxalate;methyl 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCC(=O)c1cc(Cc2ccccc2)cn(Cc2ccccc2)c1=O.COC(=O)C(=O)C=C(O)c1cc(Cc2ccccc2)cn(Cc2ccccc2)c1=O.COC(=O)C(=O)OC.O=C(O)C(=O)C=C(O)c1cc(Cc2ccccc2)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C24H21NO5.C23H19NO5.C21H19NO2.C4H6O4/c1-30-24(29)22(27)14-21(26)20-13-19(12-17-8-4-2-5-9-17)16-25(23(20)28)15-18-10-6-3-7-11-18;25-20(13-21(26)23(28)29)19-12-18(11-16-7-3-1-4-8-16)15-24(22(19)27)14-17-9-5-2-6-10-17;1-16(23)20-13-19(12-17-8-4-2-5-9-17)15-22(21(20)24)14-18-10-6-3-7-11-18;1-7-3(5)4(6)8-2/h2-11,13-14,16,26H,12,15H2,1H3;1-10,12-13,15,25H,11,14H2,(H,28,29);2-11,13,15H,12,14H2,1H3;1-2H3
InChIKeyCQDVZVDAJKJWSW-UHFFFAOYSA-N
MW1228.32 g/mol
LogP9.19
Rot. Bonds19

About 3-acetyl-1,5-dibenzylpyridin-2-one;4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid;dimethyl oxalate;methyl 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoate

3-acetyl-1,5-dibenzylpyridin-2-one;4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid;dimethyl oxalate;methyl 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 158113541) has the molecular formula C72H65N3O16 and a molecular weight of 1228.32 g/mol. Its IUPAC name is 3-acetyl-1,5-dibenzylpyridin-2-one;4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid;dimethyl oxalate;methyl 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Name3-acetyl-1,5-dibenzylpyridin-2-one;4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid;dimethyl oxalate;methyl 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID158113541
Molecular FormulaC72H65N3O16
Molecular Weight1228.32 g/mol
Exact Mass1227.44
IUPAC Name3-acetyl-1,5-dibenzylpyridin-2-one;4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid;dimethyl oxalate;methyl 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCC(=O)c1cc(Cc2ccccc2)cn(Cc2ccccc2)c1=O.COC(=O)C(=O)C=C(O)c1cc(Cc2ccccc2)cn(Cc2ccccc2)c1=O.COC(=O)C(=O)OC.O=C(O)C(=O)C=C(O)c1cc(Cc2ccccc2)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C24H21NO5.C23H19NO5.C21H19NO2.C4H6O4/c1-30-24(29)22(27)14-21(26)20-13-19(12-17-8-4-2-5-9-17)16-25(23(20)28)15-18-10-6-3-7-11-18;25-20(13-21(26)23(28)29)19-12-18(11-16-7-3-1-4-8-16)15-24(22(19)27)14-17-9-5-2-6-10-17;1-16(23)20-13-19(12-17-8-4-2-5-9-17)15-22(21(20)24)14-18-10-6-3-7-11-18;1-7-3(5)4(6)8-2/h2-11,13-14,16,26H,12,15H2,1H3;1-10,12-13,15,25H,11,14H2,(H,28,29);2-11,13,15H,12,14H2,1H3;1-2H3
InChIKeyCQDVZVDAJKJWSW-UHFFFAOYSA-N
XLogP9.19
TPSA273.87 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001228.32
LogP ≤ 59.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-acetyl-1,5-dibenzylpyridin-2-one;4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid;dimethyl oxalate;methyl 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoate with MolForge

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Related Compounds

(Z)-4-[1,5-bis[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 70696543
(Z)-4-[5-benzyl-1-[(2,6-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 70690289
4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 67255888
methyl (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoate
CID 58914576
methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 74062198
1-benzyl-N-methyl-5-(methylaminomethyl)-2-oxopyridine-3-carboxamide
CID 126676383
methyl 1-benzyl-5-bromo-2-oxopyridine-3-carboxylate
CID 126648415
methyl 4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 75049792
(Z)-4-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 58914584
methyl 4-(5-benzylfuran-2-yl)-4-hydroxy-2-oxobut-3-enoate
CID 67425173
N-(3-acetylphenyl)-1-benzyl-2-oxopyridine-3-carboxamide
CID 7422689
ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
CID 20846074

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1,5-dibenzylpyridin-2-one;4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid;dimethyl oxalate;methyl 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of 3-acetyl-1,5-dibenzylpyridin-2-one;4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid;dimethyl oxalate;methyl 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoate (CID 158113541) is 3-acetyl-1,5-dibenzylpyridin-2-one;4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid;dimethyl oxalate;methyl 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for 3-acetyl-1,5-dibenzylpyridin-2-one;4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid;dimethyl oxalate;methyl 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for 3-acetyl-1,5-dibenzylpyridin-2-one;4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid;dimethyl oxalate;methyl 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoate is CC(=O)c1cc(Cc2ccccc2)cn(Cc2ccccc2)c1=O.COC(=O)C(=O)C=C(O)c1cc(Cc2ccccc2)cn(Cc2ccccc2)c1=O.COC(=O)C(=O)OC.O=C(O)C(=O)C=C(O)c1cc(Cc2ccccc2)cn(Cc2ccccc2)c1=O.
What is the InChIKey of 3-acetyl-1,5-dibenzylpyridin-2-one;4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid;dimethyl oxalate;methyl 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is CQDVZVDAJKJWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5.C23H19NO5.C21H19NO2.C4H6O4/c1-30-24(29)22(27)14-21(26)20-13-19(12-17-8-4-2-5-9-17)16-25(23(20)28)15-18-10-6-3-7-11-18;25-20(13-21(26)23(28)29)19-12-18(11-16-7-3-1-4-8-16)15-24(22(19)27)14-17-9-5-2-6-10-17;1-16(23)20-13-19(12-17-8-4-2-5-9-17)15-22(21(20)24)14-18-10-6-3-7-11-18;1-7-3(5)4(6)8-2/h2-11,13-14,16,26H,12,15H2,1H3;1-10,12-13,15,25H,11,14H2,(H,28,29);2-11,13,15H,12,14H2,1H3;1-2H3.
What are the key properties of 3-acetyl-1,5-dibenzylpyridin-2-one;4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid;dimethyl oxalate;methyl 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoate?
3-acetyl-1,5-dibenzylpyridin-2-one;4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid;dimethyl oxalate;methyl 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 1228.32 g/mol, XLogP of 9.19, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1,5-dibenzylpyridin-2-one;4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid;dimethyl oxalate;methyl 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 158113541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).