1-benzyl-4-(4-methylpiperidin-1-yl)-3-nitroquinolin-2-one

C22H23N3O3 — CID 2936919

IUPAC1-benzyl-4-(4-methylpiperidin-1-yl)-3-nitroquinolin-2-one
SMILESCC1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C22H23N3O3/c1-16-11-13-23(14-12-16)20-18-9-5-6-10-19(18)24(22(26)21(20)25(27)28)15-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3
InChIKeyIVPVXSFILWUAFW-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.19
Rot. Bonds4

About 1-benzyl-4-(4-methylpiperidin-1-yl)-3-nitroquinolin-2-one

1-benzyl-4-(4-methylpiperidin-1-yl)-3-nitroquinolin-2-one (PubChem CID 2936919) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-benzyl-4-(4-methylpiperidin-1-yl)-3-nitroquinolin-2-one.

Molecular Properties

Compound Name1-benzyl-4-(4-methylpiperidin-1-yl)-3-nitroquinolin-2-one
PubChem CID2936919
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name1-benzyl-4-(4-methylpiperidin-1-yl)-3-nitroquinolin-2-one
SMILESCC1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C22H23N3O3/c1-16-11-13-23(14-12-16)20-18-9-5-6-10-19(18)24(22(26)21(20)25(27)28)15-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3
InChIKeyIVPVXSFILWUAFW-UHFFFAOYSA-N
XLogP4.19
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.19
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-methylpiperidin-1-yl)-3-nitroquinolin-2-one?
The IUPAC name of 1-benzyl-4-(4-methylpiperidin-1-yl)-3-nitroquinolin-2-one (CID 2936919) is 1-benzyl-4-(4-methylpiperidin-1-yl)-3-nitroquinolin-2-one.
What is the SMILES notation for 1-benzyl-4-(4-methylpiperidin-1-yl)-3-nitroquinolin-2-one?
The canonical SMILES for 1-benzyl-4-(4-methylpiperidin-1-yl)-3-nitroquinolin-2-one is CC1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccccc3)c3ccccc23)CC1.
What is the InChIKey of 1-benzyl-4-(4-methylpiperidin-1-yl)-3-nitroquinolin-2-one?
The InChIKey is IVPVXSFILWUAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-16-11-13-23(14-12-16)20-18-9-5-6-10-19(18)24(22(26)21(20)25(27)28)15-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3.
What are the key properties of 1-benzyl-4-(4-methylpiperidin-1-yl)-3-nitroquinolin-2-one?
1-benzyl-4-(4-methylpiperidin-1-yl)-3-nitroquinolin-2-one has a molecular weight of 377.44 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-methylpiperidin-1-yl)-3-nitroquinolin-2-one is sourced from PubChem (CID 2936919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).