3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one

C16H18N4O4 — CID 3954948

IUPAC3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one
SMILESCC1CCCCN1C(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C16H18N4O4/c1-11-4-2-3-7-19(11)15(21)9-18-10-17-14-8-12(20(23)24)5-6-13(14)16(18)22/h5-6,8,10-11H,2-4,7,9H2,1H3
InChIKeyIZRUDLAJRNMQMT-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.71
Rot. Bonds3

About 3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one

3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one (PubChem CID 3954948) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one
PubChem CID3954948
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one
SMILESCC1CCCCN1C(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C16H18N4O4/c1-11-4-2-3-7-19(11)15(21)9-18-10-17-14-8-12(20(23)24)5-6-13(14)16(18)22/h5-6,8,10-11H,2-4,7,9H2,1H3
InChIKeyIZRUDLAJRNMQMT-UHFFFAOYSA-N
XLogP1.71
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.71
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-methylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one?
The IUPAC name of 3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one (CID 3954948) is 3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one.
What is the SMILES notation for 3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one?
The canonical SMILES for 3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one is CC1CCCCN1C(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O.
What is the InChIKey of 3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one?
The InChIKey is IZRUDLAJRNMQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-11-4-2-3-7-19(11)15(21)9-18-10-17-14-8-12(20(23)24)5-6-13(14)16(18)22/h5-6,8,10-11H,2-4,7,9H2,1H3.
What are the key properties of 3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one?
3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one has a molecular weight of 330.34 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one is sourced from PubChem (CID 3954948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).