3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one

C17H20N4O4 — CID 4571723

IUPAC3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one
SMILESCC1CCCC(C)N1C(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C17H20N4O4/c1-11-4-3-5-12(2)20(11)16(22)9-19-10-18-15-8-13(21(24)25)6-7-14(15)17(19)23/h6-8,10-12H,3-5,9H2,1-2H3
InChIKeyQLKONCNMXNWNKG-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.09
Rot. Bonds3

About 3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one

3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one (PubChem CID 4571723) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one
PubChem CID4571723
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one
SMILESCC1CCCC(C)N1C(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C17H20N4O4/c1-11-4-3-5-12(2)20(11)16(22)9-19-10-18-15-8-13(21(24)25)6-7-14(15)17(19)23/h6-8,10-12H,3-5,9H2,1-2H3
InChIKeyQLKONCNMXNWNKG-UHFFFAOYSA-N
XLogP2.09
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.09
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one?
The IUPAC name of 3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one (CID 4571723) is 3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one.
What is the SMILES notation for 3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one?
The canonical SMILES for 3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one is CC1CCCC(C)N1C(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O.
What is the InChIKey of 3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one?
The InChIKey is QLKONCNMXNWNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-11-4-3-5-12(2)20(11)16(22)9-19-10-18-15-8-13(21(24)25)6-7-14(15)17(19)23/h6-8,10-12H,3-5,9H2,1-2H3.
What are the key properties of 3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one?
3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one has a molecular weight of 344.37 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one is sourced from PubChem (CID 4571723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).