5-N-(4-chlorophenyl)-4-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1H-imidazole-4,5-dicarboxamide

C32H32ClN7O4 — CID 46368773

IUPAC5-N-(4-chlorophenyl)-4-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1H-imidazole-4,5-dicarboxamide
SMILESCCOc1ccc(/C=N/NC(=O)c2nc[nH]c2C(=O)Nc2ccc(Cl)cc2)cc1CN1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C32H32ClN7O4/c1-2-44-27-11-6-20(12-23(27)18-39-15-21-13-22(17-39)26-4-3-5-28(41)40(26)16-21)14-36-38-32(43)30-29(34-19-35-30)31(42)37-25-9-7-24(33)8-10-25/h3-12,14,19,21-22H,2,13,15-18H2,1H3,(H,34,35)(H,37,42)(H,38,43)/b36-14+
InChIKeyVDJKUAFXBFQZCR-QQMJPZKZSA-N
MW614.11 g/mol
LogP4.26
Rot. Bonds9

About 5-N-(4-chlorophenyl)-4-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1H-imidazole-4,5-dicarboxamide

5-N-(4-chlorophenyl)-4-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1H-imidazole-4,5-dicarboxamide (PubChem CID 46368773) has the molecular formula C32H32ClN7O4 and a molecular weight of 614.11 g/mol. Its IUPAC name is 5-N-(4-chlorophenyl)-4-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name5-N-(4-chlorophenyl)-4-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1H-imidazole-4,5-dicarboxamide
PubChem CID46368773
Molecular FormulaC32H32ClN7O4
Molecular Weight614.11 g/mol
Exact Mass613.22
IUPAC Name5-N-(4-chlorophenyl)-4-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1H-imidazole-4,5-dicarboxamide
SMILESCCOc1ccc(/C=N/NC(=O)c2nc[nH]c2C(=O)Nc2ccc(Cl)cc2)cc1CN1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C32H32ClN7O4/c1-2-44-27-11-6-20(12-23(27)18-39-15-21-13-22(17-39)26-4-3-5-28(41)40(26)16-21)14-36-38-32(43)30-29(34-19-35-30)31(42)37-25-9-7-24(33)8-10-25/h3-12,14,19,21-22H,2,13,15-18H2,1H3,(H,34,35)(H,37,42)(H,38,43)/b36-14+
InChIKeyVDJKUAFXBFQZCR-QQMJPZKZSA-N
XLogP4.26
TPSA133.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.11
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-N-(4-chlorophenyl)-4-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1H-imidazole-4,5-dicarboxamide with MolForge

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Related Compounds

4-acetamido-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]benzamide
CID 46368760
N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-fluorobenzamide
CID 46368784
N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide
CID 46368753
2-(2,4-dichlorophenyl)-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]acetamide
CID 46368637
N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-(methylamino)-1,2,5-thiadiazole-3-carboxamide
CID 3634657
N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-2-methylbenzamide
CID 3641123
2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-ethoxy-3-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]acetamide
CID 98462640
N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3-methyl-2-phenacylbut-2-enamide
CID 5107608
3-chloro-N-[(E)-[4-methoxy-3-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 172936347
N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 3501241
2-(4-chloro-2-methylphenoxy)-N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]propanamide
CID 3617861
N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 5107612

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-chlorophenyl)-4-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1H-imidazole-4,5-dicarboxamide?
The IUPAC name of 5-N-(4-chlorophenyl)-4-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1H-imidazole-4,5-dicarboxamide (CID 46368773) is 5-N-(4-chlorophenyl)-4-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1H-imidazole-4,5-dicarboxamide.
What is the SMILES notation for 5-N-(4-chlorophenyl)-4-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1H-imidazole-4,5-dicarboxamide?
The canonical SMILES for 5-N-(4-chlorophenyl)-4-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1H-imidazole-4,5-dicarboxamide is CCOc1ccc(/C=N/NC(=O)c2nc[nH]c2C(=O)Nc2ccc(Cl)cc2)cc1CN1CC2CC(C1)c1cccc(=O)n1C2.
What is the InChIKey of 5-N-(4-chlorophenyl)-4-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1H-imidazole-4,5-dicarboxamide?
The InChIKey is VDJKUAFXBFQZCR-QQMJPZKZSA-N. The full InChI is InChI=1S/C32H32ClN7O4/c1-2-44-27-11-6-20(12-23(27)18-39-15-21-13-22(17-39)26-4-3-5-28(41)40(26)16-21)14-36-38-32(43)30-29(34-19-35-30)31(42)37-25-9-7-24(33)8-10-25/h3-12,14,19,21-22H,2,13,15-18H2,1H3,(H,34,35)(H,37,42)(H,38,43)/b36-14+.
What are the key properties of 5-N-(4-chlorophenyl)-4-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1H-imidazole-4,5-dicarboxamide?
5-N-(4-chlorophenyl)-4-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1H-imidazole-4,5-dicarboxamide has a molecular weight of 614.11 g/mol, XLogP of 4.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-chlorophenyl)-4-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 46368773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).