[2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-2-(3-nitrophenyl)ethyl] acetate

C30H27N5O6 — CID 135675009

About [2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-2-(3-nitrophenyl)ethyl] acetate

[2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-2-(3-nitrophenyl)ethyl] acetate (PubChem CID 135675009) has the molecular formula C30H27N5O6 and a molecular weight of 553.58 g/mol. Its IUPAC name is [2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-2-(3-nitrophenyl)ethyl] acetate.

Molecular Properties

• Compound Name: [2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-2-(3-nitrophenyl)ethyl] acetate
• PubChem CID: 135675009
• Molecular Formula: C30H27N5O6
• Molecular Weight: 553.58 g/mol
• Exact Mass: 553.20
• IUPAC Name: [2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-2-(3-nitrophenyl)ethyl] acetate
• SMILES: C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NC(COC(C)=O)c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C30H27N5O6/c1-4-14-34(17-21-8-13-27-26(15-21)30(38)32-19(2)31-27)24-11-9-22(10-12-24)29(37)33-28(18-41-20(3)36)23-6-5-7-25(16-23)35(39)40/h1,5-13,15-16,28H,14,17-18H2,2-3H3,(H,33,37)(H,31,32,38)
• InChIKey: ZZHYKLAVKJHDCA-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 147.53 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	553.58
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-2-(3-nitrophenyl)ethyl] acetate?

The IUPAC name of [2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-2-(3-nitrophenyl)ethyl] acetate (CID 135675009) is [2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-2-(3-nitrophenyl)ethyl] acetate.

What is the SMILES notation for [2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-2-(3-nitrophenyl)ethyl] acetate?

The canonical SMILES for [2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-2-(3-nitrophenyl)ethyl] acetate is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NC(COC(C)=O)c2cccc([N+](=O)[O-])c2)cc1.

What is the InChIKey of [2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-2-(3-nitrophenyl)ethyl] acetate?

The InChIKey is ZZHYKLAVKJHDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O6/c1-4-14-34(17-21-8-13-27-26(15-21)30(38)32-19(2)31-27)24-11-9-22(10-12-24)29(37)33-28(18-41-20(3)36)23-6-5-7-25(16-23)35(39)40/h1,5-13,15-16,28H,14,17-18H2,2-3H3,(H,33,37)(H,31,32,38).

What are the key properties of [2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-2-(3-nitrophenyl)ethyl] acetate?

[2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-2-(3-nitrophenyl)ethyl] acetate has a molecular weight of 553.58 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-2-(3-nitrophenyl)ethyl] acetate is sourced from PubChem (CID 135675009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).