N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide

C19H13N5O6 — CID 55379185

IUPACN-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESCN1C(=O)c2ccc(NC(=O)Cn3cnc4cc([N+](=O)[O-])ccc4c3=O)cc2C1=O
InChIInChI=1S/C19H13N5O6/c1-22-17(26)12-4-2-10(6-14(12)18(22)27)21-16(25)8-23-9-20-15-7-11(24(29)30)3-5-13(15)19(23)28/h2-7,9H,8H2,1H3,(H,21,25)
InChIKeyBLYQOVJTTWFZBM-UHFFFAOYSA-N
MW407.34 g/mol
LogP1.17
Rot. Bonds4

About N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide

N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (PubChem CID 55379185) has the molecular formula C19H13N5O6 and a molecular weight of 407.34 g/mol. Its IUPAC name is N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
PubChem CID55379185
Molecular FormulaC19H13N5O6
Molecular Weight407.34 g/mol
Exact Mass407.09
IUPAC NameN-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESCN1C(=O)c2ccc(NC(=O)Cn3cnc4cc([N+](=O)[O-])ccc4c3=O)cc2C1=O
InChIInChI=1S/C19H13N5O6/c1-22-17(26)12-4-2-10(6-14(12)18(22)27)21-16(25)8-23-9-20-15-7-11(24(29)30)3-5-13(15)19(23)28/h2-7,9H,8H2,1H3,(H,21,25)
InChIKeyBLYQOVJTTWFZBM-UHFFFAOYSA-N
XLogP1.17
TPSA144.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 51.17
H-Bond Donors ≤ 51
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylsulfonylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55465478
N,N-dimethyl-4-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzamide
CID 55308132
N-(3-cyanophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84602361
N-(2,6-dimethylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84602357
2-(7-nitro-4-oxoquinazolin-3-yl)-N-(3-sulfamoylphenyl)acetamide
CID 55308255
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 55664944
N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 4034361
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55308254
N-(3,4-dichlorophenyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84601847
N-(2-tert-butylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2485179
N-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 3933084
N-cyclopropyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 5131642

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (CID 55379185) is N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is CN1C(=O)c2ccc(NC(=O)Cn3cnc4cc([N+](=O)[O-])ccc4c3=O)cc2C1=O.
What is the InChIKey of N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is BLYQOVJTTWFZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O6/c1-22-17(26)12-4-2-10(6-14(12)18(22)27)21-16(25)8-23-9-20-15-7-11(24(29)30)3-5-13(15)19(23)28/h2-7,9H,8H2,1H3,(H,21,25).
What are the key properties of N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 407.34 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 55379185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).