1-[4-(2-nitroanilino)piperidin-1-yl]-2-quinolin-6-ylethanone

C22H22N4O3 — CID 155234146

IUPAC1-[4-(2-nitroanilino)piperidin-1-yl]-2-quinolin-6-ylethanone
SMILESO=C(Cc1ccc2ncccc2c1)N1CCC(Nc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H22N4O3/c27-22(15-16-7-8-19-17(14-16)4-3-11-23-19)25-12-9-18(10-13-25)24-20-5-1-2-6-21(20)26(28)29/h1-8,11,14,18,24H,9-10,12-13,15H2
InChIKeyNIMWRZILFSGRHS-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.79
Rot. Bonds5

About 1-[4-(2-nitroanilino)piperidin-1-yl]-2-quinolin-6-ylethanone

1-[4-(2-nitroanilino)piperidin-1-yl]-2-quinolin-6-ylethanone (PubChem CID 155234146) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-[4-(2-nitroanilino)piperidin-1-yl]-2-quinolin-6-ylethanone.

Molecular Properties

Compound Name1-[4-(2-nitroanilino)piperidin-1-yl]-2-quinolin-6-ylethanone
PubChem CID155234146
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name1-[4-(2-nitroanilino)piperidin-1-yl]-2-quinolin-6-ylethanone
SMILESO=C(Cc1ccc2ncccc2c1)N1CCC(Nc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H22N4O3/c27-22(15-16-7-8-19-17(14-16)4-3-11-23-19)25-12-9-18(10-13-25)24-20-5-1-2-6-21(20)26(28)29/h1-8,11,14,18,24H,9-10,12-13,15H2
InChIKeyNIMWRZILFSGRHS-UHFFFAOYSA-N
XLogP3.79
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.79
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'}

Analyze 1-[4-(2-nitroanilino)piperidin-1-yl]-2-quinolin-6-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-nitroanilino)piperidin-1-yl]-2-quinolin-6-ylethanone?
The IUPAC name of 1-[4-(2-nitroanilino)piperidin-1-yl]-2-quinolin-6-ylethanone (CID 155234146) is 1-[4-(2-nitroanilino)piperidin-1-yl]-2-quinolin-6-ylethanone.
What is the SMILES notation for 1-[4-(2-nitroanilino)piperidin-1-yl]-2-quinolin-6-ylethanone?
The canonical SMILES for 1-[4-(2-nitroanilino)piperidin-1-yl]-2-quinolin-6-ylethanone is O=C(Cc1ccc2ncccc2c1)N1CCC(Nc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(2-nitroanilino)piperidin-1-yl]-2-quinolin-6-ylethanone?
The InChIKey is NIMWRZILFSGRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c27-22(15-16-7-8-19-17(14-16)4-3-11-23-19)25-12-9-18(10-13-25)24-20-5-1-2-6-21(20)26(28)29/h1-8,11,14,18,24H,9-10,12-13,15H2.
What are the key properties of 1-[4-(2-nitroanilino)piperidin-1-yl]-2-quinolin-6-ylethanone?
1-[4-(2-nitroanilino)piperidin-1-yl]-2-quinolin-6-ylethanone has a molecular weight of 390.44 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-nitroanilino)piperidin-1-yl]-2-quinolin-6-ylethanone is sourced from PubChem (CID 155234146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).