2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile

C21H25N5O2 — CID 133454385

IUPAC2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
SMILESN#Cc1cc(N2CCCC(N3CCCCCC3)C2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C21H25N5O2/c22-14-16-12-21(23-20-8-7-17(26(27)28)13-19(16)20)25-11-5-6-18(15-25)24-9-3-1-2-4-10-24/h7-8,12-13,18H,1-6,9-11,15H2
InChIKeyMETJYZHEDQQAJG-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.86
Rot. Bonds3

About 2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile

2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile (PubChem CID 133454385) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
PubChem CID133454385
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
SMILESN#Cc1cc(N2CCCC(N3CCCCCC3)C2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C21H25N5O2/c22-14-16-12-21(23-20-8-7-17(26(27)28)13-19(16)20)25-11-5-6-18(15-25)24-9-3-1-2-4-10-24/h7-8,12-13,18H,1-6,9-11,15H2
InChIKeyMETJYZHEDQQAJG-UHFFFAOYSA-N
XLogP3.86
TPSA86.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.86
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'}

Analyze 2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-cyano-6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326947
1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106703
(3aS,6aR)-2-(4-cyano-6-nitroquinolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063272
6-nitro-2-(4-pyrazin-2-ylpiperazin-1-yl)quinoline-4-carbonitrile
CID 133310248
2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-nitroquinoline-4-carbonitrile
CID 133463918
2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133317089
2-(2,2-dimethylmorpholin-4-yl)-6-nitroquinoline-4-carbonitrile
CID 133310884
2-[4-[hydroxy(1H-imidazol-2-yl)methyl]piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 86806528
2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133318466
2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133310580
2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133486318
6-bromo-2-(3-methylpiperidin-1-yl)quinoline-4-carbonitrile
CID 156650895

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile (CID 133454385) is 2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile is N#Cc1cc(N2CCCC(N3CCCCCC3)C2)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile?
The InChIKey is METJYZHEDQQAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c22-14-16-12-21(23-20-8-7-17(26(27)28)13-19(16)20)25-11-5-6-18(15-25)24-9-3-1-2-4-10-24/h7-8,12-13,18H,1-6,9-11,15H2.
What are the key properties of 2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile?
2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile has a molecular weight of 379.46 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133454385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).