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

C38H34N4O5 — CID 126128838

IUPAC2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)COc1ccc([C@H]2N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3N2Cc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C38H34N4O5/c1-27(30-15-9-4-10-16-30)39-36(43)26-47-33-20-17-31(18-21-33)37-40(24-28-11-5-2-6-12-28)35-22-19-32(42(45)46)23-34(35)38(44)41(37)25-29-13-7-3-8-14-29/h2-23,27,37H,24-26H2,1H3,(H,39,43)/t27-,37+/m0/s1
InChIKeyZESUXNVSSHIRTC-WZPDBAAASA-N
MW626.71 g/mol
LogP7.21
Rot. Bonds11

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

2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 126128838) has the molecular formula C38H34N4O5 and a molecular weight of 626.71 g/mol. Its IUPAC name is 2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID126128838
Molecular FormulaC38H34N4O5
Molecular Weight626.71 g/mol
Exact Mass626.25
IUPAC Name2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)COc1ccc([C@H]2N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3N2Cc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C38H34N4O5/c1-27(30-15-9-4-10-16-30)39-36(43)26-47-33-20-17-31(18-21-33)37-40(24-28-11-5-2-6-12-28)35-22-19-32(42(45)46)23-34(35)38(44)41(37)25-29-13-7-3-8-14-29/h2-23,27,37H,24-26H2,1H3,(H,39,43)/t27-,37+/m0/s1
InChIKeyZESUXNVSSHIRTC-WZPDBAAASA-N
XLogP7.21
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.71
LogP ≤ 57.21
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'}

Analyze 2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-[(1S)-1-phenylethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 126154395
N-(2-chlorophenyl)-2-[4-[(2S)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]acetamide
CID 126134482
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
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-nitrophenoxy)acetate
CID 7770587
(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
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-nitrophenoxy)acetamide
CID 7816643
(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
2-(4-nitrophenyl)-N-(1-phenylethyl)acetamide
CID 2726136
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405666

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-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-[(1S)-1-phenylethyl]acetamide (CID 126128838) is 2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-[(1S)-1-phenylethyl]acetamide is C[C@H](NC(=O)COc1ccc([C@H]2N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3N2Cc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is ZESUXNVSSHIRTC-WZPDBAAASA-N. The full InChI is InChI=1S/C38H34N4O5/c1-27(30-15-9-4-10-16-30)39-36(43)26-47-33-20-17-31(18-21-33)37-40(24-28-11-5-2-6-12-28)35-22-19-32(42(45)46)23-34(35)38(44)41(37)25-29-13-7-3-8-14-29/h2-23,27,37H,24-26H2,1H3,(H,39,43)/t27-,37+/m0/s1.
What are the key properties of 2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-[(1S)-1-phenylethyl]acetamide?
2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 626.71 g/mol, XLogP of 7.21, 11 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-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 126128838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).