propan-2-yl (2S,4E,6E)-2-[(2,6-dichlorobenzoyl)amino]-4-methyl-7-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]octa-4,6-dienoate

C30H34Cl2N4O5 — CID 143067424

About propan-2-yl (2S,4E,6E)-2-[(2,6-dichlorobenzoyl)amino]-4-methyl-7-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]octa-4,6-dienoate

propan-2-yl (2S,4E,6E)-2-[(2,6-dichlorobenzoyl)amino]-4-methyl-7-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]octa-4,6-dienoate (PubChem CID 143067424) has the molecular formula C30H34Cl2N4O5 and a molecular weight of 601.53 g/mol. Its IUPAC name is propan-2-yl (2S,4E,6E)-2-[(2,6-dichlorobenzoyl)amino]-4-methyl-7-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]octa-4,6-dienoate.

Molecular Properties

• Compound Name: propan-2-yl (2S,4E,6E)-2-[(2,6-dichlorobenzoyl)amino]-4-methyl-7-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]octa-4,6-dienoate
• PubChem CID: 143067424
• Molecular Formula: C30H34Cl2N4O5
• Molecular Weight: 601.53 g/mol
• Exact Mass: 600.19
• IUPAC Name: propan-2-yl (2S,4E,6E)-2-[(2,6-dichlorobenzoyl)amino]-4-methyl-7-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]octa-4,6-dienoate
• SMILES: CNCc1ccc2c(c1)c(=O)n(/C(C)=C/C=C(\C)C[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)OC(C)C)c(=O)n2C
• InChI: InChI=1S/C30H34Cl2N4O5/c1-17(2)41-29(39)24(34-27(37)26-22(31)8-7-9-23(26)32)14-18(3)10-11-19(4)36-28(38)21-15-20(16-33-5)12-13-25(21)35(6)30(36)40/h7-13,15,17,24,33H,14,16H2,1-6H3,(H,34,37)/b18-10+,19-11+/t24-/m0/s1
• InChIKey: MJOZOFGOXJLFCZ-CVPHLGEESA-N
• XLogP: 4.67
• TPSA: 111.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.53
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,4E,6E)-2-[(2,6-dichlorobenzoyl)amino]-4-methyl-7-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]octa-4,6-dienoate?

The IUPAC name of propan-2-yl (2S,4E,6E)-2-[(2,6-dichlorobenzoyl)amino]-4-methyl-7-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]octa-4,6-dienoate (CID 143067424) is propan-2-yl (2S,4E,6E)-2-[(2,6-dichlorobenzoyl)amino]-4-methyl-7-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]octa-4,6-dienoate.

What is the SMILES notation for propan-2-yl (2S,4E,6E)-2-[(2,6-dichlorobenzoyl)amino]-4-methyl-7-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]octa-4,6-dienoate?

The canonical SMILES for propan-2-yl (2S,4E,6E)-2-[(2,6-dichlorobenzoyl)amino]-4-methyl-7-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]octa-4,6-dienoate is CNCc1ccc2c(c1)c(=O)n(/C(C)=C/C=C(\C)C[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)OC(C)C)c(=O)n2C.

What is the InChIKey of propan-2-yl (2S,4E,6E)-2-[(2,6-dichlorobenzoyl)amino]-4-methyl-7-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]octa-4,6-dienoate?

The InChIKey is MJOZOFGOXJLFCZ-CVPHLGEESA-N. The full InChI is InChI=1S/C30H34Cl2N4O5/c1-17(2)41-29(39)24(34-27(37)26-22(31)8-7-9-23(26)32)14-18(3)10-11-19(4)36-28(38)21-15-20(16-33-5)12-13-25(21)35(6)30(36)40/h7-13,15,17,24,33H,14,16H2,1-6H3,(H,34,37)/b18-10+,19-11+/t24-/m0/s1.

What are the key properties of propan-2-yl (2S,4E,6E)-2-[(2,6-dichlorobenzoyl)amino]-4-methyl-7-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]octa-4,6-dienoate?

propan-2-yl (2S,4E,6E)-2-[(2,6-dichlorobenzoyl)amino]-4-methyl-7-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]octa-4,6-dienoate has a molecular weight of 601.53 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S,4E,6E)-2-[(2,6-dichlorobenzoyl)amino]-4-methyl-7-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]octa-4,6-dienoate is sourced from PubChem (CID 143067424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).