2-[(3Z)-3-[(4-aminophenyl)methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid;bis(2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid);2-[(5Z)-3-(hydroxymethoxy)-4-methyl-2,6-dioxo-5-[(E)-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]-1-pyridinyl]acetic acid

C147H138N24O27 — CID 160727809

About 2-[(3Z)-3-[(4-aminophenyl)methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid;bis(2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid);2-[(5Z)-3-(hydroxymethoxy)-4-methyl-2,6-dioxo-5-[(E)-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]-1-pyridinyl]acetic acid

2-[(3Z)-3-[(4-aminophenyl)methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid;bis(2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid);2-[(5Z)-3-(hydroxymethoxy)-4-methyl-2,6-dioxo-5-[(E)-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]-1-pyridinyl]acetic acid (PubChem CID 160727809) has the molecular formula C147H138N24O27 and a molecular weight of 2672.86 g/mol. Its IUPAC name is 2-[(3Z)-3-[(4-aminophenyl)methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid;bis(2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid);2-[(5Z)-3-(hydroxymethoxy)-4-methyl-2,6-dioxo-5-[(E)-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]-1-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3Z)-3-[(4-aminophenyl)methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid;bis(2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid);2-[(5Z)-3-(hydroxymethoxy)-4-methyl-2,6-dioxo-5-[(E)-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]-1-pyridinyl]acetic acid
• PubChem CID: 160727809
• Molecular Formula: C147H138N24O27
• Molecular Weight: 2672.86 g/mol
• Exact Mass: 2671.02
• IUPAC Name: 2-[(3Z)-3-[(4-aminophenyl)methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid;bis(2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid);2-[(5Z)-3-(hydroxymethoxy)-4-methyl-2,6-dioxo-5-[(E)-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]-1-pyridinyl]acetic acid
• SMILES: CC1=C(OCO)C(=O)N(CC(=O)O)C(=O)/C1=C\C=C\c1cc2c3c(c1)C(C)(C)CCN3CCC2(C)C.[C-]#[N+]C1=C(C)/C(=C/c2ccc(-c3nnc(-c4ccccc4)o3)cc2)C(=O)N(CC(=O)O)C1=O.[C-]#[N+]C1=C(C)/C(=C/c2ccc(/N=N/c3ccc(N(CC)CC)cc3)cc2)C(=O)N(CC(=O)O)C1=O.[C-]#[N+]C1=C(C)/C(=C/c2ccc(/N=N/c3ccc(N(CC)CC)cc3)cc2)C(=O)N(CC(=O)O)C1=O.[C-]#[N+]C1=C(C)/C(=C/c2ccc(/N=N/c3ccc(N4CCCCC4)cc3)cc2)C(=O)N(CC(=O)O)C1=O.[C-]#[N+]C1=C(C)/C(=C/c2ccc(N)cc2)C(=O)N(CC(=O)O)C1=O
• InChI: InChI=1S/C28H34N2O6.C27H25N5O4.2C26H25N5O4.C24H16N4O5.C16H13N3O4/c1-17-19(25(34)30(15-22(32)33)26(35)24(17)36-16-31)8-6-7-18-13-20-23-21(14-18)28(4,5)10-12-29(23)11-9-27(20,2)3;1-18-23(26(35)32(17-24(33)34)27(36)25(18)28-2)16-19-6-8-20(9-7-19)29-30-21-10-12-22(13-11-21)31-14-4-3-5-15-31;2*1-5-30(6-2)21-13-11-20(12-14-21)29-28-19-9-7-18(8-10-19)15-22-17(3)24(27-4)26(35)31(25(22)34)16-23(32)33;1-14-18(23(31)28(13-19(29)30)24(32)20(14)25-2)12-15-8-10-17(11-9-15)22-27-26-21(33-22)16-6-4-3-5-7-16;1-9-12(7-10-3-5-11(17)6-4-10)15(22)19(8-13(20)21)16(23)14(9)18-2/h6-8,13-14,31H,9-12,15-16H2,1-5H3,(H,32,33);6-13,16H,3-5,14-15,17H2,1H3,(H,33,34);2*7-15H,5-6,16H2,1-3H3,(H,32,33);3-12H,13H2,1H3,(H,29,30);3-7H,8,17H2,1H3,(H,20,21)/b7-6+,19-8-;23-16-,30-29+;2*22-15-,29-28+;18-12-;12-7-
• InChIKey: RTYBULBAWSHUBK-BOIBHAOVSA-N
• XLogP: 23.30
• TPSA: 651.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 36
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2672.86
LogP ≤ 5	23.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-[(4-aminophenyl)methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid;bis(2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid);2-[(5Z)-3-(hydroxymethoxy)-4-methyl-2,6-dioxo-5-[(E)-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]-1-pyridinyl]acetic acid?

The IUPAC name of 2-[(3Z)-3-[(4-aminophenyl)methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid;bis(2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid);2-[(5Z)-3-(hydroxymethoxy)-4-methyl-2,6-dioxo-5-[(E)-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]-1-pyridinyl]acetic acid (CID 160727809) is 2-[(3Z)-3-[(4-aminophenyl)methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid;bis(2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid);2-[(5Z)-3-(hydroxymethoxy)-4-methyl-2,6-dioxo-5-[(E)-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]-1-pyridinyl]acetic acid.

What is the SMILES notation for 2-[(3Z)-3-[(4-aminophenyl)methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid;bis(2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid);2-[(5Z)-3-(hydroxymethoxy)-4-methyl-2,6-dioxo-5-[(E)-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]-1-pyridinyl]acetic acid?

The canonical SMILES for 2-[(3Z)-3-[(4-aminophenyl)methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid;bis(2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid);2-[(5Z)-3-(hydroxymethoxy)-4-methyl-2,6-dioxo-5-[(E)-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]-1-pyridinyl]acetic acid is CC1=C(OCO)C(=O)N(CC(=O)O)C(=O)/C1=C\C=C\c1cc2c3c(c1)C(C)(C)CCN3CCC2(C)C.[C-]#[N+]C1=C(C)/C(=C/c2ccc(-c3nnc(-c4ccccc4)o3)cc2)C(=O)N(CC(=O)O)C1=O.[C-]#[N+]C1=C(C)/C(=C/c2ccc(/N=N/c3ccc(N(CC)CC)cc3)cc2)C(=O)N(CC(=O)O)C1=O.[C-]#[N+]C1=C(C)/C(=C/c2ccc(/N=N/c3ccc(N(CC)CC)cc3)cc2)C(=O)N(CC(=O)O)C1=O.[C-]#[N+]C1=C(C)/C(=C/c2ccc(/N=N/c3ccc(N4CCCCC4)cc3)cc2)C(=O)N(CC(=O)O)C1=O.[C-]#[N+]C1=C(C)/C(=C/c2ccc(N)cc2)C(=O)N(CC(=O)O)C1=O.

What is the InChIKey of 2-[(3Z)-3-[(4-aminophenyl)methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid;bis(2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid);2-[(5Z)-3-(hydroxymethoxy)-4-methyl-2,6-dioxo-5-[(E)-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]-1-pyridinyl]acetic acid?

The InChIKey is RTYBULBAWSHUBK-BOIBHAOVSA-N. The full InChI is InChI=1S/C28H34N2O6.C27H25N5O4.2C26H25N5O4.C24H16N4O5.C16H13N3O4/c1-17-19(25(34)30(15-22(32)33)26(35)24(17)36-16-31)8-6-7-18-13-20-23-21(14-18)28(4,5)10-12-29(23)11-9-27(20,2)3;1-18-23(26(35)32(17-24(33)34)27(36)25(18)28-2)16-19-6-8-20(9-7-19)29-30-21-10-12-22(13-11-21)31-14-4-3-5-15-31;2*1-5-30(6-2)21-13-11-20(12-14-21)29-28-19-9-7-18(8-10-19)15-22-17(3)24(27-4)26(35)31(25(22)34)16-23(32)33;1-14-18(23(31)28(13-19(29)30)24(32)20(14)25-2)12-15-8-10-17(11-9-15)22-27-26-21(33-22)16-6-4-3-5-7-16;1-9-12(7-10-3-5-11(17)6-4-10)15(22)19(8-13(20)21)16(23)14(9)18-2/h6-8,13-14,31H,9-12,15-16H2,1-5H3,(H,32,33);6-13,16H,3-5,14-15,17H2,1H3,(H,33,34);2*7-15H,5-6,16H2,1-3H3,(H,32,33);3-12H,13H2,1H3,(H,29,30);3-7H,8,17H2,1H3,(H,20,21)/b7-6+,19-8-;23-16-,30-29+;2*22-15-,29-28+;18-12-;12-7-.

What are the key properties of 2-[(3Z)-3-[(4-aminophenyl)methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid;bis(2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid);2-[(5Z)-3-(hydroxymethoxy)-4-methyl-2,6-dioxo-5-[(E)-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]-1-pyridinyl]acetic acid?

2-[(3Z)-3-[(4-aminophenyl)methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid;bis(2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid);2-[(5Z)-3-(hydroxymethoxy)-4-methyl-2,6-dioxo-5-[(E)-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]-1-pyridinyl]acetic acid has a molecular weight of 2672.86 g/mol, XLogP of 23.30, 36 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3Z)-3-[(4-aminophenyl)methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid;bis(2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid);2-[(5Z)-3-(hydroxymethoxy)-4-methyl-2,6-dioxo-5-[(E)-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1-pyridinyl]acetic acid;2-[(5Z)-3-isocyano-4-methyl-2,6-dioxo-5-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]-1-pyridinyl]acetic acid is sourced from PubChem (CID 160727809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).