About 1-[[4-[3-[5-(2-amino-5-methylphenyl)-5-imino-2-methylpent-2-enoyl]benzoyl]phenyl]methyl]pyridin-2-one
1-[[4-[3-[5-(2-amino-5-methylphenyl)-5-imino-2-methylpent-2-enoyl]benzoyl]phenyl]methyl]pyridin-2-one (PubChem CID 144880827) has the molecular formula C32H29N3O3
and a molecular weight of 503.60 g/mol. Its IUPAC name is 1-[[4-[3-[5-(2-amino-5-methylphenyl)-5-imino-2-methylpent-2-enoyl]benzoyl]phenyl]methyl]pyridin-2-one.
Molecular Properties
| Compound Name | 1-[[4-[3-[5-(2-amino-5-methylphenyl)-5-imino-2-methylpent-2-enoyl]benzoyl]phenyl]methyl]pyridin-2-one |
|---|
| PubChem CID | 144880827 |
|---|
| Molecular Formula | C32H29N3O3 |
|---|
| Molecular Weight | 503.60 g/mol |
|---|
| Exact Mass | 503.22 |
|---|
| IUPAC Name | 1-[[4-[3-[5-(2-amino-5-methylphenyl)-5-imino-2-methylpent-2-enoyl]benzoyl]phenyl]methyl]pyridin-2-one |
|---|
| SMILES | [H]/N=C(\CC=C(C)C(=O)c1cccc(C(=O)c2ccc(Cn3ccccc3=O)cc2)c1)c1cc(C)ccc1N |
|---|
| InChI | InChI=1S/C32H29N3O3/c1-21-9-15-28(33)27(18-21)29(34)16-10-22(2)31(37)25-6-5-7-26(19-25)32(38)24-13-11-23(12-14-24)20-35-17-4-3-8-30(35)36/h3-15,17-19,34H,16,20,33H2,1-2H3/b22-10?,34-29+ |
|---|
| InChIKey | JXWBMGPJTDRXQF-QHVSUGKHSA-N |
|---|
| XLogP | 5.61 |
|---|
| TPSA | 106.01 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 503.60 |
| LogP ≤ 5 | 5.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze 1-[[4-[3-[5-(2-amino-5-methylphenyl)-5-imino-2-methylpent-2-enoyl]benzoyl]phenyl]methyl]pyridin-2-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 1-[[4-[3-[5-(2-amino-5-methylphenyl)-5-imino-2-methylpent-2-enoyl]benzoyl]phenyl]methyl]pyridin-2-one?
The IUPAC name of 1-[[4-[3-[5-(2-amino-5-methylphenyl)-5-imino-2-methylpent-2-enoyl]benzoyl]phenyl]methyl]pyridin-2-one (CID 144880827) is 1-[[4-[3-[5-(2-amino-5-methylphenyl)-5-imino-2-methylpent-2-enoyl]benzoyl]phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 1-[[4-[3-[5-(2-amino-5-methylphenyl)-5-imino-2-methylpent-2-enoyl]benzoyl]phenyl]methyl]pyridin-2-one?
The canonical SMILES for 1-[[4-[3-[5-(2-amino-5-methylphenyl)-5-imino-2-methylpent-2-enoyl]benzoyl]phenyl]methyl]pyridin-2-one is [H]/N=C(\CC=C(C)C(=O)c1cccc(C(=O)c2ccc(Cn3ccccc3=O)cc2)c1)c1cc(C)ccc1N.
What is the InChIKey of 1-[[4-[3-[5-(2-amino-5-methylphenyl)-5-imino-2-methylpent-2-enoyl]benzoyl]phenyl]methyl]pyridin-2-one?
The InChIKey is JXWBMGPJTDRXQF-QHVSUGKHSA-N. The full InChI is InChI=1S/C32H29N3O3/c1-21-9-15-28(33)27(18-21)29(34)16-10-22(2)31(37)25-6-5-7-26(19-25)32(38)24-13-11-23(12-14-24)20-35-17-4-3-8-30(35)36/h3-15,17-19,34H,16,20,33H2,1-2H3/b22-10?,34-29+.
What are the key properties of 1-[[4-[3-[5-(2-amino-5-methylphenyl)-5-imino-2-methylpent-2-enoyl]benzoyl]phenyl]methyl]pyridin-2-one?
1-[[4-[3-[5-(2-amino-5-methylphenyl)-5-imino-2-methylpent-2-enoyl]benzoyl]phenyl]methyl]pyridin-2-one has a molecular weight of 503.60 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-[5-(2-amino-5-methylphenyl)-5-imino-2-methylpent-2-enoyl]benzoyl]phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 144880827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).