(2S)-1,3-dibenzyl-6-nitro-2-(3,4,5-trimethoxyphenyl)-2H-quinazolin-4-one

C31H29N3O6 — CID 94854737

IUPAC(2S)-1,3-dibenzyl-6-nitro-2-(3,4,5-trimethoxyphenyl)-2H-quinazolin-4-one
SMILESCOc1cc([C@@H]2N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3N2Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C31H29N3O6/c1-38-27-16-23(17-28(39-2)29(27)40-3)30-32(19-21-10-6-4-7-11-21)26-15-14-24(34(36)37)18-25(26)31(35)33(30)20-22-12-8-5-9-13-22/h4-18,30H,19-20H2,1-3H3/t30-/m0/s1
InChIKeyPCHURLWFAPCIFN-PMERELPUSA-N
MW539.59 g/mol
LogP5.98
Rot. Bonds9

About (2S)-1,3-dibenzyl-6-nitro-2-(3,4,5-trimethoxyphenyl)-2H-quinazolin-4-one

(2S)-1,3-dibenzyl-6-nitro-2-(3,4,5-trimethoxyphenyl)-2H-quinazolin-4-one (PubChem CID 94854737) has the molecular formula C31H29N3O6 and a molecular weight of 539.59 g/mol. Its IUPAC name is (2S)-1,3-dibenzyl-6-nitro-2-(3,4,5-trimethoxyphenyl)-2H-quinazolin-4-one.

Molecular Properties

Compound Name(2S)-1,3-dibenzyl-6-nitro-2-(3,4,5-trimethoxyphenyl)-2H-quinazolin-4-one
PubChem CID94854737
Molecular FormulaC31H29N3O6
Molecular Weight539.59 g/mol
Exact Mass539.21
IUPAC Name(2S)-1,3-dibenzyl-6-nitro-2-(3,4,5-trimethoxyphenyl)-2H-quinazolin-4-one
SMILESCOc1cc([C@@H]2N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3N2Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C31H29N3O6/c1-38-27-16-23(17-28(39-2)29(27)40-3)30-32(19-21-10-6-4-7-11-21)26-15-14-24(34(36)37)18-25(26)31(35)33(30)20-22-12-8-5-9-13-22/h4-18,30H,19-20H2,1-3H3/t30-/m0/s1
InChIKeyPCHURLWFAPCIFN-PMERELPUSA-N
XLogP5.98
TPSA94.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-2H-quinazolin-4-one
CID 126118008
(2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-nitro-2H-quinazolin-4-one
CID 126120720
(2S)-1,3-dibenzyl-6-nitro-2-(4-propoxyphenyl)-2H-quinazolin-4-one
CID 126147959
(2R)-1,3-dibenzyl-2-(2-fluorophenyl)-6-nitro-2H-quinazolin-4-one
CID 41200793
(2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-2H-quinazolin-4-one
CID 126122068
(2S)-1,3-dibenzyl-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-nitro-2H-quinazolin-4-one
CID 126117153
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
tert-butyl (2R,3S)-1-benzyl-3-methyl-6-nitro-4-oxo-2-phenyl-2H-quinoline-3-carboxylate
CID 71653358
1-benzyl-3-[(2-methoxy-5-nitrophenyl)methyl]-5-phenylimidazolidine-2,4-dione
CID 55622254

Frequently Asked Questions

What is the IUPAC name of (2S)-1,3-dibenzyl-6-nitro-2-(3,4,5-trimethoxyphenyl)-2H-quinazolin-4-one?
The IUPAC name of (2S)-1,3-dibenzyl-6-nitro-2-(3,4,5-trimethoxyphenyl)-2H-quinazolin-4-one (CID 94854737) is (2S)-1,3-dibenzyl-6-nitro-2-(3,4,5-trimethoxyphenyl)-2H-quinazolin-4-one.
What is the SMILES notation for (2S)-1,3-dibenzyl-6-nitro-2-(3,4,5-trimethoxyphenyl)-2H-quinazolin-4-one?
The canonical SMILES for (2S)-1,3-dibenzyl-6-nitro-2-(3,4,5-trimethoxyphenyl)-2H-quinazolin-4-one is COc1cc([C@@H]2N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3N2Cc2ccccc2)cc(OC)c1OC.
What is the InChIKey of (2S)-1,3-dibenzyl-6-nitro-2-(3,4,5-trimethoxyphenyl)-2H-quinazolin-4-one?
The InChIKey is PCHURLWFAPCIFN-PMERELPUSA-N. The full InChI is InChI=1S/C31H29N3O6/c1-38-27-16-23(17-28(39-2)29(27)40-3)30-32(19-21-10-6-4-7-11-21)26-15-14-24(34(36)37)18-25(26)31(35)33(30)20-22-12-8-5-9-13-22/h4-18,30H,19-20H2,1-3H3/t30-/m0/s1.
What are the key properties of (2S)-1,3-dibenzyl-6-nitro-2-(3,4,5-trimethoxyphenyl)-2H-quinazolin-4-one?
(2S)-1,3-dibenzyl-6-nitro-2-(3,4,5-trimethoxyphenyl)-2H-quinazolin-4-one has a molecular weight of 539.59 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,3-dibenzyl-6-nitro-2-(3,4,5-trimethoxyphenyl)-2H-quinazolin-4-one is sourced from PubChem (CID 94854737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).