(2S)-1,3-dibenzyl-6-nitro-2-(4-propoxyphenyl)-2H-quinazolin-4-one

C31H29N3O4 — CID 126147959

IUPAC(2S)-1,3-dibenzyl-6-nitro-2-(4-propoxyphenyl)-2H-quinazolin-4-one
SMILESCCCOc1ccc([C@@H]2N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3N2Cc2ccccc2)cc1
InChIInChI=1S/C31H29N3O4/c1-2-19-38-27-16-13-25(14-17-27)30-32(21-23-9-5-3-6-10-23)29-18-15-26(34(36)37)20-28(29)31(35)33(30)22-24-11-7-4-8-12-24/h3-18,20,30H,2,19,21-22H2,1H3/t30-/m0/s1
InChIKeyWIKIRSUEMASBMP-PMERELPUSA-N
MW507.59 g/mol
LogP6.74
Rot. Bonds9

About (2S)-1,3-dibenzyl-6-nitro-2-(4-propoxyphenyl)-2H-quinazolin-4-one

(2S)-1,3-dibenzyl-6-nitro-2-(4-propoxyphenyl)-2H-quinazolin-4-one (PubChem CID 126147959) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is (2S)-1,3-dibenzyl-6-nitro-2-(4-propoxyphenyl)-2H-quinazolin-4-one.

Molecular Properties

Compound Name(2S)-1,3-dibenzyl-6-nitro-2-(4-propoxyphenyl)-2H-quinazolin-4-one
PubChem CID126147959
Molecular FormulaC31H29N3O4
Molecular Weight507.59 g/mol
Exact Mass507.22
IUPAC Name(2S)-1,3-dibenzyl-6-nitro-2-(4-propoxyphenyl)-2H-quinazolin-4-one
SMILESCCCOc1ccc([C@@H]2N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3N2Cc2ccccc2)cc1
InChIInChI=1S/C31H29N3O4/c1-2-19-38-27-16-13-25(14-17-27)30-32(21-23-9-5-3-6-10-23)29-18-15-26(34(36)37)20-28(29)31(35)33(30)22-24-11-7-4-8-12-24/h3-18,20,30H,2,19,21-22H2,1H3/t30-/m0/s1
InChIKeyWIKIRSUEMASBMP-PMERELPUSA-N
XLogP6.74
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1,3-dibenzyl-6-nitro-2-phenyl-2H-quinazolin-4-one
CID 5030007
(2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-2H-quinazolin-4-one
CID 126122068
2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 126154395
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-(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
(2S)-1,3-dibenzyl-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-2H-quinazolin-4-one
CID 126118008
tert-butyl (2R,3S)-1-benzyl-3-methyl-6-nitro-4-oxo-2-phenyl-2H-quinoline-3-carboxylate
CID 71653358
1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 3378057

Frequently Asked Questions

What is the IUPAC name of (2S)-1,3-dibenzyl-6-nitro-2-(4-propoxyphenyl)-2H-quinazolin-4-one?
The IUPAC name of (2S)-1,3-dibenzyl-6-nitro-2-(4-propoxyphenyl)-2H-quinazolin-4-one (CID 126147959) is (2S)-1,3-dibenzyl-6-nitro-2-(4-propoxyphenyl)-2H-quinazolin-4-one.
What is the SMILES notation for (2S)-1,3-dibenzyl-6-nitro-2-(4-propoxyphenyl)-2H-quinazolin-4-one?
The canonical SMILES for (2S)-1,3-dibenzyl-6-nitro-2-(4-propoxyphenyl)-2H-quinazolin-4-one is CCCOc1ccc([C@@H]2N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3N2Cc2ccccc2)cc1.
What is the InChIKey of (2S)-1,3-dibenzyl-6-nitro-2-(4-propoxyphenyl)-2H-quinazolin-4-one?
The InChIKey is WIKIRSUEMASBMP-PMERELPUSA-N. The full InChI is InChI=1S/C31H29N3O4/c1-2-19-38-27-16-13-25(14-17-27)30-32(21-23-9-5-3-6-10-23)29-18-15-26(34(36)37)20-28(29)31(35)33(30)22-24-11-7-4-8-12-24/h3-18,20,30H,2,19,21-22H2,1H3/t30-/m0/s1.
What are the key properties of (2S)-1,3-dibenzyl-6-nitro-2-(4-propoxyphenyl)-2H-quinazolin-4-one?
(2S)-1,3-dibenzyl-6-nitro-2-(4-propoxyphenyl)-2H-quinazolin-4-one has a molecular weight of 507.59 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,3-dibenzyl-6-nitro-2-(4-propoxyphenyl)-2H-quinazolin-4-one is sourced from PubChem (CID 126147959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).