2-[4-(3-chloro-5-nitro-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

C20H22ClN5O3 — CID 133309405

IUPAC2-[4-(3-chloro-5-nitro-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ncc([N+](=O)[O-])cc2Cl)CC1)N1CCCc2ccccc21
InChIInChI=1S/C20H22ClN5O3/c21-17-12-16(26(28)29)13-22-20(17)24-10-8-23(9-11-24)14-19(27)25-7-3-5-15-4-1-2-6-18(15)25/h1-2,4,6,12-13H,3,5,7-11,14H2
InChIKeyNCQSPGZMPSHKNK-UHFFFAOYSA-N
MW415.88 g/mol
LogP2.74
Rot. Bonds4

About 2-[4-(3-chloro-5-nitro-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[4-(3-chloro-5-nitro-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 133309405) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is 2-[4-(3-chloro-5-nitro-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(3-chloro-5-nitro-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID133309405
Molecular FormulaC20H22ClN5O3
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC Name2-[4-(3-chloro-5-nitro-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ncc([N+](=O)[O-])cc2Cl)CC1)N1CCCc2ccccc21
InChIInChI=1S/C20H22ClN5O3/c21-17-12-16(26(28)29)13-22-20(17)24-10-8-23(9-11-24)14-19(27)25-7-3-5-15-4-1-2-6-18(15)25/h1-2,4,6,12-13H,3,5,7-11,14H2
InChIKeyNCQSPGZMPSHKNK-UHFFFAOYSA-N
XLogP2.74
TPSA82.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.74
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-[4-(3-chloro-5-nitro-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone 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-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 858988
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-ethylpiperazin-1-yl)ethanone
CID 78789991
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 17494484
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 9288459
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
CID 60617604
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 8703661
2-[4-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 86919321
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 31345891
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]ethanone
CID 1129875
3,4-dihydro-2H-quinolin-1-yl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitrophenyl]methanone
CID 2990925
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone;ethane
CID 123957128
2-[4-(4-acetylphenyl)piperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 1443725

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-5-nitro-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[4-(3-chloro-5-nitro-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 133309405) is 2-[4-(3-chloro-5-nitro-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(3-chloro-5-nitro-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[4-(3-chloro-5-nitro-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is O=C(CN1CCN(c2ncc([N+](=O)[O-])cc2Cl)CC1)N1CCCc2ccccc21.
What is the InChIKey of 2-[4-(3-chloro-5-nitro-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is NCQSPGZMPSHKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3/c21-17-12-16(26(28)29)13-22-20(17)24-10-8-23(9-11-24)14-19(27)25-7-3-5-15-4-1-2-6-18(15)25/h1-2,4,6,12-13H,3,5,7-11,14H2.
What are the key properties of 2-[4-(3-chloro-5-nitro-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[4-(3-chloro-5-nitro-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 415.88 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-5-nitro-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 133309405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).