2-[3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide

C22H23N5O5 — CID 83290039

IUPAC2-[3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESO=C(Cn1c(=O)n(-c2cccc([N+](=O)[O-])c2)c(=O)c2ccccc21)NCCN1CCCC1
InChIInChI=1S/C22H23N5O5/c28-20(23-10-13-24-11-3-4-12-24)15-25-19-9-2-1-8-18(19)21(29)26(22(25)30)16-6-5-7-17(14-16)27(31)32/h1-2,5-9,14H,3-4,10-13,15H2,(H,23,28)
InChIKeyXJSOJSHJYKXDHL-UHFFFAOYSA-N
MW437.46 g/mol
LogP1.27
Rot. Bonds7

About 2-[3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide

2-[3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 83290039) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is 2-[3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
PubChem CID83290039
Molecular FormulaC22H23N5O5
Molecular Weight437.46 g/mol
Exact Mass437.17
IUPAC Name2-[3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESO=C(Cn1c(=O)n(-c2cccc([N+](=O)[O-])c2)c(=O)c2ccccc21)NCCN1CCCC1
InChIInChI=1S/C22H23N5O5/c28-20(23-10-13-24-11-3-4-12-24)15-25-19-9-2-1-8-18(19)21(29)26(22(25)30)16-6-5-7-17(14-16)27(31)32/h1-2,5-9,14H,3-4,10-13,15H2,(H,23,28)
InChIKeyXJSOJSHJYKXDHL-UHFFFAOYSA-N
XLogP1.27
TPSA119.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 51.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-[3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 83290039) is 2-[3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is O=C(Cn1c(=O)n(-c2cccc([N+](=O)[O-])c2)c(=O)c2ccccc21)NCCN1CCCC1.
What is the InChIKey of 2-[3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is XJSOJSHJYKXDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5/c28-20(23-10-13-24-11-3-4-12-24)15-25-19-9-2-1-8-18(19)21(29)26(22(25)30)16-6-5-7-17(14-16)27(31)32/h1-2,5-9,14H,3-4,10-13,15H2,(H,23,28).
What are the key properties of 2-[3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
2-[3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 437.46 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 83290039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).