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

C20H20N4O3 — CID 137268162

IUPAC7-[4-(2-methylphenyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
SMILESCc1ccccc1C1CCN(c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20N4O3/c1-13-4-2-3-5-15(13)14-6-8-23(9-7-14)18-11-17-16(10-19(18)24(26)27)20(25)22-12-21-17/h2-5,10-12,14H,6-9H2,1H3,(H,21,22,25)
InChIKeyMHSDLZGDBMWSPZ-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.52
Rot. Bonds3

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

7-[4-(2-methylphenyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one (PubChem CID 137268162) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 7-[4-(2-methylphenyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[4-(2-methylphenyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
PubChem CID137268162
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name7-[4-(2-methylphenyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
SMILESCc1ccccc1C1CCN(c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20N4O3/c1-13-4-2-3-5-15(13)14-6-8-23(9-7-14)18-11-17-16(10-19(18)24(26)27)20(25)22-12-21-17/h2-5,10-12,14H,6-9H2,1H3,(H,21,22,25)
InChIKeyMHSDLZGDBMWSPZ-UHFFFAOYSA-N
XLogP3.52
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
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

7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135620404
7-(2,3-dimethylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one
CID 137263206
7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135931380
7-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137269933
6-nitro-7-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-3H-quinazolin-4-one
CID 137272328
7-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137263083
6-nitro-7-[3-(phenoxymethyl)piperidin-1-yl]-3H-quinazolin-4-one
CID 137258171
4-[4-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperazin-1-yl]benzamide
CID 137271171
7-[3-(1-hydroxyethyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137268711
7-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one
CID 136764509
6-nitro-7-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-3H-quinazolin-4-one
CID 137257777
7-[2-(methoxymethyl)-6-methylmorpholin-4-yl]-6-nitro-3H-quinazolin-4-one
CID 137267734

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-methylphenyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[4-(2-methylphenyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one (CID 137268162) is 7-[4-(2-methylphenyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[4-(2-methylphenyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[4-(2-methylphenyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one is Cc1ccccc1C1CCN(c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])CC1.
What is the InChIKey of 7-[4-(2-methylphenyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one?
The InChIKey is MHSDLZGDBMWSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-13-4-2-3-5-15(13)14-6-8-23(9-7-14)18-11-17-16(10-19(18)24(26)27)20(25)22-12-21-17/h2-5,10-12,14H,6-9H2,1H3,(H,21,22,25).
What are the key properties of 7-[4-(2-methylphenyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one?
7-[4-(2-methylphenyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one has a molecular weight of 364.41 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-methylphenyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 137268162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).