3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate

C23H21N3O6 — CID 56528176

IUPAC3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESO=C(OCCCn1c(=O)[nH]c2ccccc2c1=O)c1ccc(CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C23H21N3O6/c27-19-10-11-20(28)26(19)14-15-6-8-16(9-7-15)22(30)32-13-3-12-25-21(29)17-4-1-2-5-18(17)24-23(25)31/h1-2,4-9H,3,10-14H2,(H,24,31)
InChIKeyAUSWIFIYQYNMHG-UHFFFAOYSA-N
MW435.44 g/mol
LogP1.59
Rot. Bonds7

About 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate

3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 56528176) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
PubChem CID56528176
Molecular FormulaC23H21N3O6
Molecular Weight435.44 g/mol
Exact Mass435.14
IUPAC Name3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESO=C(OCCCn1c(=O)[nH]c2ccccc2c1=O)c1ccc(CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C23H21N3O6/c27-19-10-11-20(28)26(19)14-15-6-8-16(9-7-15)22(30)32-13-3-12-25-21(29)17-4-1-2-5-18(17)24-23(25)31/h1-2,4-9H,3,10-14H2,(H,24,31)
InChIKeyAUSWIFIYQYNMHG-UHFFFAOYSA-N
XLogP1.59
TPSA118.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-chloro-3-methylsulfonylbenzoate
CID 56528115
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(hydroxymethyl)benzoate
CID 2686185
3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 56528110
3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 3-(2-chlorophenyl)propanoate
CID 56528222
3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 1-ethylindole-2-carboxylate
CID 56528605
(2-amino-2-oxoethyl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 32939173
3-(2,4-dioxo-1H-quinazolin-3-yl)propyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 56528156
3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate
CID 47093977
3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 3-(2-fluorophenyl)propanoate
CID 56528167
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 55404147
3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
CID 56528209
acetic acid;3-pentyl-1H-quinazoline-2,4-dione
CID 67872693

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate (CID 56528176) is 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate is O=C(OCCCn1c(=O)[nH]c2ccccc2c1=O)c1ccc(CN2C(=O)CCC2=O)cc1.
What is the InChIKey of 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is AUSWIFIYQYNMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6/c27-19-10-11-20(28)26(19)14-15-6-8-16(9-7-15)22(30)32-13-3-12-25-21(29)17-4-1-2-5-18(17)24-23(25)31/h1-2,4-9H,3,10-14H2,(H,24,31).
What are the key properties of 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 435.44 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 56528176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).