6-nitro-7-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-3H-quinazolin-4-one

C22H20N6O3 — CID 137272328

IUPAC6-nitro-7-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(N3CCCC(c4ncc(-c5ccccc5)[nH]4)C3)c([N+](=O)[O-])cc12
InChIInChI=1S/C22H20N6O3/c29-22-16-9-20(28(30)31)19(10-17(16)24-13-25-22)27-8-4-7-15(12-27)21-23-11-18(26-21)14-5-2-1-3-6-14/h1-3,5-6,9-11,13,15H,4,7-8,12H2,(H,23,26)(H,24,25,29)
InChIKeyRMJPBJDRIZMVPH-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.61
Rot. Bonds4

About 6-nitro-7-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-3H-quinazolin-4-one

6-nitro-7-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-3H-quinazolin-4-one (PubChem CID 137272328) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 6-nitro-7-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-nitro-7-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-3H-quinazolin-4-one
PubChem CID137272328
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name6-nitro-7-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(N3CCCC(c4ncc(-c5ccccc5)[nH]4)C3)c([N+](=O)[O-])cc12
InChIInChI=1S/C22H20N6O3/c29-22-16-9-20(28(30)31)19(10-17(16)24-13-25-22)27-8-4-7-15(12-27)21-23-11-18(26-21)14-5-2-1-3-6-14/h1-3,5-6,9-11,13,15H,4,7-8,12H2,(H,23,26)(H,24,25,29)
InChIKeyRMJPBJDRIZMVPH-UHFFFAOYSA-N
XLogP3.61
TPSA120.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
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

6-nitro-7-[3-(phenoxymethyl)piperidin-1-yl]-3H-quinazolin-4-one
CID 137258171
1-(3-methoxy-4-nitrophenyl)-3-(5-phenyl-1H-imidazol-2-yl)piperidine
CID 133430754
7-[3-(1-hydroxyethyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137268711
1-(5-methylsulfonyl-3-nitrothiophen-2-yl)-3-(5-phenyl-1H-imidazol-2-yl)piperidine
CID 133430803
7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135620404
7-[4-(2-methylphenyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137268162
N-(5-chloro-2-pyridinyl)-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide
CID 137262365
7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135931380
N-butyl-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide
CID 137263987
4-chloro-2-phenyl-5-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyridazin-3-one
CID 133430779
7-(2,3-dimethylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one
CID 137263206
7-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137263083

Frequently Asked Questions

What is the IUPAC name of 6-nitro-7-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-3H-quinazolin-4-one?
The IUPAC name of 6-nitro-7-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-3H-quinazolin-4-one (CID 137272328) is 6-nitro-7-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-nitro-7-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-3H-quinazolin-4-one?
The canonical SMILES for 6-nitro-7-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-3H-quinazolin-4-one is O=c1[nH]cnc2cc(N3CCCC(c4ncc(-c5ccccc5)[nH]4)C3)c([N+](=O)[O-])cc12.
What is the InChIKey of 6-nitro-7-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-3H-quinazolin-4-one?
The InChIKey is RMJPBJDRIZMVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c29-22-16-9-20(28(30)31)19(10-17(16)24-13-25-22)27-8-4-7-15(12-27)21-23-11-18(26-21)14-5-2-1-3-6-14/h1-3,5-6,9-11,13,15H,4,7-8,12H2,(H,23,26)(H,24,25,29).
What are the key properties of 6-nitro-7-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-3H-quinazolin-4-one?
6-nitro-7-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-3H-quinazolin-4-one has a molecular weight of 416.44 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-7-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 137272328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).