methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-3-methylbenzoate

C33H29N3O5 — CID 124533053

About methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-3-methylbenzoate

methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-3-methylbenzoate (PubChem CID 124533053) has the molecular formula C33H29N3O5 and a molecular weight of 547.61 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-3-methylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-3-methylbenzoate
• PubChem CID: 124533053
• Molecular Formula: C33H29N3O5
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.21
• IUPAC Name: methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-3-methylbenzoate
• SMILES: COC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)N(c4ccccc4)C(=O)N(c4ccc(C)cc4)C3=O)c2C)c(C)c1
• InChI: InChI=1S/C33H29N3O5/c1-20-11-14-27(15-12-20)36-31(38)28(30(37)35(33(36)40)26-9-7-6-8-10-26)19-25-18-22(3)34(23(25)4)29-16-13-24(17-21(29)2)32(39)41-5/h6-19H,1-5H3/b28-19+
• InChIKey: XRXYSTQKHGTKJB-TURZUDJPSA-N
• XLogP: 6.08
• TPSA: 88.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-3-methylbenzoate?

The IUPAC name of methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-3-methylbenzoate (CID 124533053) is methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-3-methylbenzoate.

What is the SMILES notation for methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-3-methylbenzoate?

The canonical SMILES for methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-3-methylbenzoate is COC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)N(c4ccccc4)C(=O)N(c4ccc(C)cc4)C3=O)c2C)c(C)c1.

What is the InChIKey of methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-3-methylbenzoate?

The InChIKey is XRXYSTQKHGTKJB-TURZUDJPSA-N. The full InChI is InChI=1S/C33H29N3O5/c1-20-11-14-27(15-12-20)36-31(38)28(30(37)35(33(36)40)26-9-7-6-8-10-26)19-25-18-22(3)34(23(25)4)29-16-13-24(17-21(29)2)32(39)41-5/h6-19H,1-5H3/b28-19+.

What are the key properties of methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-3-methylbenzoate?

methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-3-methylbenzoate has a molecular weight of 547.61 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-3-methylbenzoate is sourced from PubChem (CID 124533053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).