2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid

C26H25N5O4 — CID 59595300

IUPAC2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid
SMILES[C-]#[N+]C1=C(C)/C(=C/c2ccc(/N=N/c3ccc(N(CC)CC)cc3)cc2)C(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C26H25N5O4/c1-5-30(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/h7-15H,5-6,16H2,1-3H3,(H,32,33)/b22-15-,29-28+
InChIKeyDIMULUJDMWTDCE-HBRXQUJASA-N
MW471.52 g/mol
LogP4.98
Rot. Bonds8

About 2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid

2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid (PubChem CID 59595300) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid
PubChem CID59595300
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Name2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid
SMILES[C-]#[N+]C1=C(C)/C(=C/c2ccc(/N=N/c3ccc(N(CC)CC)cc3)cc2)C(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C26H25N5O4/c1-5-30(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/h7-15H,5-6,16H2,1-3H3,(H,32,33)/b22-15-,29-28+
InChIKeyDIMULUJDMWTDCE-HBRXQUJASA-N
XLogP4.98
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

(Benzoyl-p-tolyl-amino)-acetic acid
CID 14484968
2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetic acid
CID 20834552
2-(N-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]anilino)acetic acid
CID 121832327
1-Acetyl-4-benzyl-3-{[4-(dimethylamino)phenyl]methylene}tetrahydro-2,5-pyrazinedione
CID 5524200
2-[[(E)-2-benzamido-3-(4-dimethylaminophenyl)prop-2-enoyl]amino]acetic acid
CID 5754054
2-[N-acetyl-4-[(4-piperazin-1-ylbenzoyl)amino]anilino]acetic acid
CID 18663291
2-[3-[4-(Dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid
CID 22900432
2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-methylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 23371155
2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-phenylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 23371159
(2S)-2-(N-benzoyl-4-methylanilino)propanoic acid
CID 53690187
2-(N-[2-(N-acetylanilino)acetyl]-4-methylanilino)acetic acid
CID 53779336
2-(N-[2-(4-methylanilino)acetyl]anilino)acetic acid
CID 53921273

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid?
The IUPAC name of 2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid (CID 59595300) is 2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid is [C-]#[N+]C1=C(C)/C(=C/c2ccc(/N=N/c3ccc(N(CC)CC)cc3)cc2)C(=O)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid?
The InChIKey is DIMULUJDMWTDCE-HBRXQUJASA-N. The full InChI is InChI=1S/C26H25N5O4/c1-5-30(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/h7-15H,5-6,16H2,1-3H3,(H,32,33)/b22-15-,29-28+.
What are the key properties of 2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid?
2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid has a molecular weight of 471.52 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 59595300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).