2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-3H-quinazolin-4-one

C26H24N4O4 — CID 168552811

IUPAC2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-3H-quinazolin-4-one
SMILESCOc1ccccc1C1CCN(c2ccc(-c3nc4ccccc4c(=O)[nH]3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C26H24N4O4/c1-34-24-9-5-3-6-19(24)17-12-14-29(15-13-17)22-11-10-18(16-23(22)30(32)33)25-27-21-8-4-2-7-20(21)26(31)28-25/h2-11,16-17H,12-15H2,1H3,(H,27,28,31)
InChIKeyVPJJYFZQDXCVBE-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.89
Rot. Bonds5

About 2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-3H-quinazolin-4-one

2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-3H-quinazolin-4-one (PubChem CID 168552811) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-3H-quinazolin-4-one
PubChem CID168552811
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-3H-quinazolin-4-one
SMILESCOc1ccccc1C1CCN(c2ccc(-c3nc4ccccc4c(=O)[nH]3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C26H24N4O4/c1-34-24-9-5-3-6-19(24)17-12-14-29(15-13-17)22-11-10-18(16-23(22)30(32)33)25-27-21-8-4-2-7-20(21)26(31)28-25/h2-11,16-17H,12-15H2,1H3,(H,27,28,31)
InChIKeyVPJJYFZQDXCVBE-UHFFFAOYSA-N
XLogP4.89
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.89
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-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1H-benzimidazole
CID 168555318
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3H-quinazolin-4-one
CID 168552778
3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N,N-dimethylpropan-1-amine
CID 170865873
3-(2-methoxyphenyl)-1-(4-methyl-2-nitrophenyl)pyrrolidine
CID 133340622
3-amino-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]propan-1-ol
CID 170875036
1-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methyl]-2-phenylhydrazine
CID 169386634
2-(3-fluoro-4-methoxy-5-nitrophenyl)-3H-quinazolin-4-one
CID 168552902
2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-3H-quinazolin-4-one
CID 135472158
2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]guanidine
CID 168591757
2-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-3H-quinazolin-4-one
CID 168551554
5-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91535849
2-(3-methoxyphenyl)-3H-quinazolin-4-one
CID 135486399

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-3H-quinazolin-4-one (CID 168552811) is 2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-3H-quinazolin-4-one is COc1ccccc1C1CCN(c2ccc(-c3nc4ccccc4c(=O)[nH]3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-3H-quinazolin-4-one?
The InChIKey is VPJJYFZQDXCVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-34-24-9-5-3-6-19(24)17-12-14-29(15-13-17)22-11-10-18(16-23(22)30(32)33)25-27-21-8-4-2-7-20(21)26(31)28-25/h2-11,16-17H,12-15H2,1H3,(H,27,28,31).
What are the key properties of 2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-3H-quinazolin-4-one?
2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-3H-quinazolin-4-one has a molecular weight of 456.50 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 168552811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).