2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-2-(3-dodecan-2-yl-8-nitro-4-oxoquinazolin-2-yl)-N-(2-hydroxyphenyl)acetamide

C40H48N6O8 — CID 59701963

IUPAC2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-2-(3-dodecan-2-yl-8-nitro-4-oxoquinazolin-2-yl)-N-(2-hydroxyphenyl)acetamide
SMILESCCCCCCCCCCC(C)n1c(C(C(=O)Nc2ccccc2O)N2C(=O)C(OCC)N(Cc3ccccc3)C2=O)nc2c([N+](=O)[O-])cccc2c1=O
InChIInChI=1S/C40H48N6O8/c1-4-6-7-8-9-10-11-13-19-27(3)44-35(42-33-29(37(44)49)22-18-24-31(33)46(52)53)34(36(48)41-30-23-16-17-25-32(30)47)45-38(50)39(54-5-2)43(40(45)51)26-28-20-14-12-15-21-28/h12,14-18,20-25,27,34,39,47H,4-11,13,19,26H2,1-3H3,(H,41,48)
InChIKeyBQOXMIJKVGZPTN-UHFFFAOYSA-N
MW740.86 g/mol
LogP7.61
Rot. Bonds19

About 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-2-(3-dodecan-2-yl-8-nitro-4-oxoquinazolin-2-yl)-N-(2-hydroxyphenyl)acetamide

2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-2-(3-dodecan-2-yl-8-nitro-4-oxoquinazolin-2-yl)-N-(2-hydroxyphenyl)acetamide (PubChem CID 59701963) has the molecular formula C40H48N6O8 and a molecular weight of 740.86 g/mol. Its IUPAC name is 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-2-(3-dodecan-2-yl-8-nitro-4-oxoquinazolin-2-yl)-N-(2-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-2-(3-dodecan-2-yl-8-nitro-4-oxoquinazolin-2-yl)-N-(2-hydroxyphenyl)acetamide
PubChem CID59701963
Molecular FormulaC40H48N6O8
Molecular Weight740.86 g/mol
Exact Mass740.35
IUPAC Name2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-2-(3-dodecan-2-yl-8-nitro-4-oxoquinazolin-2-yl)-N-(2-hydroxyphenyl)acetamide
SMILESCCCCCCCCCCC(C)n1c(C(C(=O)Nc2ccccc2O)N2C(=O)C(OCC)N(Cc3ccccc3)C2=O)nc2c([N+](=O)[O-])cccc2c1=O
InChIInChI=1S/C40H48N6O8/c1-4-6-7-8-9-10-11-13-19-27(3)44-35(42-33-29(37(44)49)22-18-24-31(33)46(52)53)34(36(48)41-30-23-16-17-25-32(30)47)45-38(50)39(54-5-2)43(40(45)51)26-28-20-14-12-15-21-28/h12,14-18,20-25,27,34,39,47H,4-11,13,19,26H2,1-3H3,(H,41,48)
InChIKeyBQOXMIJKVGZPTN-UHFFFAOYSA-N
XLogP7.61
TPSA177.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.86
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'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-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-2-(3-dodecan-2-yl-8-nitro-4-oxoquinazolin-2-yl)-N-(2-hydroxyphenyl)acetamide?
The IUPAC name of 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-2-(3-dodecan-2-yl-8-nitro-4-oxoquinazolin-2-yl)-N-(2-hydroxyphenyl)acetamide (CID 59701963) is 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-2-(3-dodecan-2-yl-8-nitro-4-oxoquinazolin-2-yl)-N-(2-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-2-(3-dodecan-2-yl-8-nitro-4-oxoquinazolin-2-yl)-N-(2-hydroxyphenyl)acetamide?
The canonical SMILES for 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-2-(3-dodecan-2-yl-8-nitro-4-oxoquinazolin-2-yl)-N-(2-hydroxyphenyl)acetamide is CCCCCCCCCCC(C)n1c(C(C(=O)Nc2ccccc2O)N2C(=O)C(OCC)N(Cc3ccccc3)C2=O)nc2c([N+](=O)[O-])cccc2c1=O.
What is the InChIKey of 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-2-(3-dodecan-2-yl-8-nitro-4-oxoquinazolin-2-yl)-N-(2-hydroxyphenyl)acetamide?
The InChIKey is BQOXMIJKVGZPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N6O8/c1-4-6-7-8-9-10-11-13-19-27(3)44-35(42-33-29(37(44)49)22-18-24-31(33)46(52)53)34(36(48)41-30-23-16-17-25-32(30)47)45-38(50)39(54-5-2)43(40(45)51)26-28-20-14-12-15-21-28/h12,14-18,20-25,27,34,39,47H,4-11,13,19,26H2,1-3H3,(H,41,48).
What are the key properties of 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-2-(3-dodecan-2-yl-8-nitro-4-oxoquinazolin-2-yl)-N-(2-hydroxyphenyl)acetamide?
2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-2-(3-dodecan-2-yl-8-nitro-4-oxoquinazolin-2-yl)-N-(2-hydroxyphenyl)acetamide has a molecular weight of 740.86 g/mol, XLogP of 7.61, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-2-(3-dodecan-2-yl-8-nitro-4-oxoquinazolin-2-yl)-N-(2-hydroxyphenyl)acetamide is sourced from PubChem (CID 59701963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).