4-[[2-[(dimethylamino)methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide

C29H28N6O4 — CID 135531318

IUPAC4-[[2-[(dimethylamino)methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide
SMILESC#CCN(Cc1ccc2nc(CN(C)C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C29H28N6O4/c1-4-14-34(18-21-8-13-26-25(16-21)29(37)32-27(31-26)19-33(2)3)23-11-9-22(10-12-23)28(36)30-17-20-6-5-7-24(15-20)35(38)39/h1,5-13,15-16H,14,17-19H2,2-3H3,(H,30,36)(H,31,32,37)
InChIKeyZXXNZLMQZIZIQP-UHFFFAOYSA-N
MW524.58 g/mol
LogP3.46
Rot. Bonds10

About 4-[[2-[(dimethylamino)methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide

4-[[2-[(dimethylamino)methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide (PubChem CID 135531318) has the molecular formula C29H28N6O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is 4-[[2-[(dimethylamino)methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[2-[(dimethylamino)methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide
PubChem CID135531318
Molecular FormulaC29H28N6O4
Molecular Weight524.58 g/mol
Exact Mass524.22
IUPAC Name4-[[2-[(dimethylamino)methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide
SMILESC#CCN(Cc1ccc2nc(CN(C)C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C29H28N6O4/c1-4-14-34(18-21-8-13-26-25(16-21)29(37)32-27(31-26)19-33(2)3)23-11-9-22(10-12-23)28(36)30-17-20-6-5-7-24(15-20)35(38)39/h1,5-13,15-16H,14,17-19H2,2-3H3,(H,30,36)(H,31,32,37)
InChIKeyZXXNZLMQZIZIQP-UHFFFAOYSA-N
XLogP3.46
TPSA124.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 4-[[2-[(dimethylamino)methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide 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 4-[[2-[(dimethylamino)methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide?
The IUPAC name of 4-[[2-[(dimethylamino)methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide (CID 135531318) is 4-[[2-[(dimethylamino)methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide.
What is the SMILES notation for 4-[[2-[(dimethylamino)methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide?
The canonical SMILES for 4-[[2-[(dimethylamino)methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide is C#CCN(Cc1ccc2nc(CN(C)C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[[2-[(dimethylamino)methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide?
The InChIKey is ZXXNZLMQZIZIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4/c1-4-14-34(18-21-8-13-26-25(16-21)29(37)32-27(31-26)19-33(2)3)23-11-9-22(10-12-23)28(36)30-17-20-6-5-7-24(15-20)35(38)39/h1,5-13,15-16H,14,17-19H2,2-3H3,(H,30,36)(H,31,32,37).
What are the key properties of 4-[[2-[(dimethylamino)methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide?
4-[[2-[(dimethylamino)methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide has a molecular weight of 524.58 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(dimethylamino)methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide is sourced from PubChem (CID 135531318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).