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

C32H35N7O4 — CID 135424029

IUPAC4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide
SMILESC#CCN(Cc1ccc2nc(CN(C)CCN(C)C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C32H35N7O4/c1-5-15-38(26-12-10-25(11-13-26)31(40)33-20-23-7-6-8-27(18-23)39(42)43)21-24-9-14-29-28(19-24)32(41)35-30(34-29)22-37(4)17-16-36(2)3/h1,6-14,18-19H,15-17,20-22H2,2-4H3,(H,33,40)(H,34,35,41)
InChIKeyGFEVAGLNCPBAAT-UHFFFAOYSA-N
MW581.68 g/mol
LogP3.39
Rot. Bonds13

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

4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide (PubChem CID 135424029) has the molecular formula C32H35N7O4 and a molecular weight of 581.68 g/mol. Its IUPAC name is 4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide
PubChem CID135424029
Molecular FormulaC32H35N7O4
Molecular Weight581.68 g/mol
Exact Mass581.28
IUPAC Name4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide
SMILESC#CCN(Cc1ccc2nc(CN(C)CCN(C)C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C32H35N7O4/c1-5-15-38(26-12-10-25(11-13-26)31(40)33-20-23-7-6-8-27(18-23)39(42)43)21-24-9-14-29-28(19-24)32(41)35-30(34-29)22-37(4)17-16-36(2)3/h1,6-14,18-19H,15-17,20-22H2,2-4H3,(H,33,40)(H,34,35,41)
InChIKeyGFEVAGLNCPBAAT-UHFFFAOYSA-N
XLogP3.39
TPSA127.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.68
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide?
The IUPAC name of 4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide (CID 135424029) is 4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide.
What is the SMILES notation for 4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide?
The canonical SMILES for 4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide is C#CCN(Cc1ccc2nc(CN(C)CCN(C)C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide?
The InChIKey is GFEVAGLNCPBAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O4/c1-5-15-38(26-12-10-25(11-13-26)31(40)33-20-23-7-6-8-27(18-23)39(42)43)21-24-9-14-29-28(19-24)32(41)35-30(34-29)22-37(4)17-16-36(2)3/h1,6-14,18-19H,15-17,20-22H2,2-4H3,(H,33,40)(H,34,35,41).
What are the key properties of 4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide?
4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide has a molecular weight of 581.68 g/mol, XLogP of 3.39, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide is sourced from PubChem (CID 135424029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).