2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide

C33H32N4O5 — CID 126154395

IUPAC2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc([C@H]2N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3N2Cc2ccccc2)cc1
InChIInChI=1S/C33H32N4O5/c1-23(2)34-31(38)22-42-28-16-13-26(14-17-28)32-35(20-24-9-5-3-6-10-24)30-18-15-27(37(40)41)19-29(30)33(39)36(32)21-25-11-7-4-8-12-25/h3-19,23,32H,20-22H2,1-2H3,(H,34,38)/t32-/m1/s1
InChIKeyONYWYARWEQOEDW-JGCGQSQUSA-N
MW564.64 g/mol
LogP5.86
Rot. Bonds10

About 2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide

2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide (PubChem CID 126154395) has the molecular formula C33H32N4O5 and a molecular weight of 564.64 g/mol. Its IUPAC name is 2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
PubChem CID126154395
Molecular FormulaC33H32N4O5
Molecular Weight564.64 g/mol
Exact Mass564.24
IUPAC Name2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc([C@H]2N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3N2Cc2ccccc2)cc1
InChIInChI=1S/C33H32N4O5/c1-23(2)34-31(38)22-42-28-16-13-26(14-17-28)32-35(20-24-9-5-3-6-10-24)30-18-15-27(37(40)41)19-29(30)33(39)36(32)21-25-11-7-4-8-12-25/h3-19,23,32H,20-22H2,1-2H3,(H,34,38)/t32-/m1/s1
InChIKeyONYWYARWEQOEDW-JGCGQSQUSA-N
XLogP5.86
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-[(1S)-1-phenylethyl]acetamide
CID 126128838
N-(2-chlorophenyl)-2-[4-[(2S)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]acetamide
CID 126134482
(2S)-1,3-dibenzyl-6-nitro-2-(4-propoxyphenyl)-2H-quinazolin-4-one
CID 126147959
1,3-dibenzyl-6-nitro-2-phenyl-2H-quinazolin-4-one
CID 5030007
(2S)-1,3-dibenzyl-6-nitro-2-(3,4,5-trimethoxyphenyl)-2H-quinazolin-4-one
CID 94854737
(2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-nitro-2H-quinazolin-4-one
CID 126120720
(2R)-1,3-dibenzyl-2-(2-fluorophenyl)-6-nitro-2H-quinazolin-4-one
CID 41200793
(2S)-1,3-dibenzyl-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-nitro-2H-quinazolin-4-one
CID 126117153
2-(4-nitrophenoxy)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2632338
(2S)-1,3-dibenzyl-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-2H-quinazolin-4-one
CID 126118008
N-benzyl-2-[4-[(2R)-1-benzyl-4-oxo-3-phenyl-2H-quinazolin-2-yl]phenoxy]acetamide
CID 126358405
tert-butyl (2R,3S)-1-benzyl-3-methyl-6-nitro-4-oxo-2-phenyl-2H-quinoline-3-carboxylate
CID 71653358

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide (CID 126154395) is 2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1ccc([C@H]2N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3N2Cc2ccccc2)cc1.
What is the InChIKey of 2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The InChIKey is ONYWYARWEQOEDW-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H32N4O5/c1-23(2)34-31(38)22-42-28-16-13-26(14-17-28)32-35(20-24-9-5-3-6-10-24)30-18-15-27(37(40)41)19-29(30)33(39)36(32)21-25-11-7-4-8-12-25/h3-19,23,32H,20-22H2,1-2H3,(H,34,38)/t32-/m1/s1.
What are the key properties of 2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide?
2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide has a molecular weight of 564.64 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 126154395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).