1-[4-[4-(8-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone

C23H26N4O4 — CID 55480883

IUPAC1-[4-[4-(8-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(C(=O)N3CCCc4cccc(C)c43)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H26N4O4/c1-16-5-3-6-18-7-4-10-26(22(16)18)23(29)19-8-9-20(21(15-19)27(30)31)25-13-11-24(12-14-25)17(2)28/h3,5-6,8-9,15H,4,7,10-14H2,1-2H3
InChIKeyUEBICQGOZNEEBY-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.16
Rot. Bonds3

About 1-[4-[4-(8-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone

1-[4-[4-(8-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone (PubChem CID 55480883) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-[4-[4-(8-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(8-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone
PubChem CID55480883
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name1-[4-[4-(8-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(C(=O)N3CCCc4cccc(C)c43)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H26N4O4/c1-16-5-3-6-18-7-4-10-26(22(16)18)23(29)19-8-9-20(21(15-19)27(30)31)25-13-11-24(12-14-25)17(2)28/h3,5-6,8-9,15H,4,7,10-14H2,1-2H3
InChIKeyUEBICQGOZNEEBY-UHFFFAOYSA-N
XLogP3.16
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.16
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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Related Compounds

3,4-dihydro-2H-quinolin-1-yl-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]methanone
CID 7390314
1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone
CID 46700231
1-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone
CID 52855654
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
1-[4-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone
CID 55495228
(4-chloro-3-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1346504
(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151572
1-[4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone;hydrochloride
CID 120655860
[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 4000572
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(1-phenylcyclobutyl)benzamide
CID 55461787
4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide
CID 55458056
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(8-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(8-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone (CID 55480883) is 1-[4-[4-(8-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(8-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(8-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(C(=O)N3CCCc4cccc(C)c43)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-[4-(8-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone?
The InChIKey is UEBICQGOZNEEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-16-5-3-6-18-7-4-10-26(22(16)18)23(29)19-8-9-20(21(15-19)27(30)31)25-13-11-24(12-14-25)17(2)28/h3,5-6,8-9,15H,4,7,10-14H2,1-2H3.
What are the key properties of 1-[4-[4-(8-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone?
1-[4-[4-(8-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone has a molecular weight of 422.49 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(8-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55480883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).