3,4-dihydro-2H-quinolin-1-yl-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]methanone

C22H27N4O4+ — CID 7390314

IUPAC3,4-dihydro-2H-quinolin-1-yl-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]methanone
SMILESO=C(c1ccc(N2CC[NH+](CCO)CC2)c([N+](=O)[O-])c1)N1CCCc2ccccc21
InChIInChI=1S/C22H26N4O4/c27-15-14-23-10-12-24(13-11-23)20-8-7-18(16-21(20)26(29)30)22(28)25-9-3-5-17-4-1-2-6-19(17)25/h1-2,4,6-8,16,27H,3,5,9-15H2/p+1
InChIKeyUFQTUFAPZHGCTB-UHFFFAOYSA-O
MW411.48 g/mol
LogP0.88
Rot. Bonds5

About 3,4-dihydro-2H-quinolin-1-yl-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]methanone

3,4-dihydro-2H-quinolin-1-yl-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]methanone (PubChem CID 7390314) has the molecular formula C22H27N4O4+ and a molecular weight of 411.48 g/mol. Its IUPAC name is 3,4-dihydro-2H-quinolin-1-yl-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-quinolin-1-yl-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]methanone
PubChem CID7390314
Molecular FormulaC22H27N4O4+
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name3,4-dihydro-2H-quinolin-1-yl-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]methanone
SMILESO=C(c1ccc(N2CC[NH+](CCO)CC2)c([N+](=O)[O-])c1)N1CCCc2ccccc21
InChIInChI=1S/C22H26N4O4/c27-15-14-23-10-12-24(13-11-23)20-8-7-18(16-21(20)26(29)30)22(28)25-9-3-5-17-4-1-2-6-19(17)25/h1-2,4,6-8,16,27H,3,5,9-15H2/p+1
InChIKeyUFQTUFAPZHGCTB-UHFFFAOYSA-O
XLogP0.88
TPSA91.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 50.88
H-Bond Donors ≤ 52
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

4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile
CID 23119875
2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol
CID 7122193
1-[4-[4-(8-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone
CID 55480883
3,4-dihydro-2H-quinolin-1-yl-[3-nitro-4-(2-phenylethylamino)phenyl]methanone
CID 2978774
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]ethanol
CID 7059996
(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 112765925
2-[4-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2,4-dinitrophenyl]piperazin-1-ium-1-yl]ethanol
CID 7154427
2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 7996631
(6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 16582546
(4-bromo-3-nitrophenyl)-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 26083841
3,4-dihydro-2H-quinolin-1-yl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitrophenyl]methanone
CID 2990925
3,4-dihydro-2H-quinolin-1-yl-[3-nitro-4-(pyridin-3-ylmethylamino)phenyl]methanone
CID 2979752

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]methanone?
The IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]methanone (CID 7390314) is 3,4-dihydro-2H-quinolin-1-yl-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-quinolin-1-yl-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]methanone?
The canonical SMILES for 3,4-dihydro-2H-quinolin-1-yl-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]methanone is O=C(c1ccc(N2CC[NH+](CCO)CC2)c([N+](=O)[O-])c1)N1CCCc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-quinolin-1-yl-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]methanone?
The InChIKey is UFQTUFAPZHGCTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N4O4/c27-15-14-23-10-12-24(13-11-23)20-8-7-18(16-21(20)26(29)30)22(28)25-9-3-5-17-4-1-2-6-19(17)25/h1-2,4,6-8,16,27H,3,5,9-15H2/p+1.
What are the key properties of 3,4-dihydro-2H-quinolin-1-yl-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]methanone?
3,4-dihydro-2H-quinolin-1-yl-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]methanone has a molecular weight of 411.48 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-quinolin-1-yl-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]methanone is sourced from PubChem (CID 7390314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).