3,4-dihydro-2H-quinolin-1-yl-[3-nitro-4-(pyridin-3-ylmethylamino)phenyl]methanone

C22H20N4O3 — CID 2979752

IUPAC3,4-dihydro-2H-quinolin-1-yl-[3-nitro-4-(pyridin-3-ylmethylamino)phenyl]methanone
SMILESO=C(c1ccc(NCc2cccnc2)c([N+](=O)[O-])c1)N1CCCc2ccccc21
InChIInChI=1S/C22H20N4O3/c27-22(25-12-4-7-17-6-1-2-8-20(17)25)18-9-10-19(21(13-18)26(28)29)24-15-16-5-3-11-23-14-16/h1-3,5-6,8-11,13-14,24H,4,7,12,15H2
InChIKeyZHCRDOPTNMQCMA-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.19
Rot. Bonds5

About 3,4-dihydro-2H-quinolin-1-yl-[3-nitro-4-(pyridin-3-ylmethylamino)phenyl]methanone

3,4-dihydro-2H-quinolin-1-yl-[3-nitro-4-(pyridin-3-ylmethylamino)phenyl]methanone (PubChem CID 2979752) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 3,4-dihydro-2H-quinolin-1-yl-[3-nitro-4-(pyridin-3-ylmethylamino)phenyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-quinolin-1-yl-[3-nitro-4-(pyridin-3-ylmethylamino)phenyl]methanone
PubChem CID2979752
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name3,4-dihydro-2H-quinolin-1-yl-[3-nitro-4-(pyridin-3-ylmethylamino)phenyl]methanone
SMILESO=C(c1ccc(NCc2cccnc2)c([N+](=O)[O-])c1)N1CCCc2ccccc21
InChIInChI=1S/C22H20N4O3/c27-22(25-12-4-7-17-6-1-2-8-20(17)25)18-9-10-19(21(13-18)26(28)29)24-15-16-5-3-11-23-14-16/h1-3,5-6,8-11,13-14,24H,4,7,12,15H2
InChIKeyZHCRDOPTNMQCMA-UHFFFAOYSA-N
XLogP4.19
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.19
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'}

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Related Compounds

3,4-dihydro-2H-quinolin-1-yl-[3-nitro-4-(2-phenylethylamino)phenyl]methanone
CID 2978774
N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
CID 78969725
3,4-dihydro-2H-quinolin-1-yl-[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone
CID 109349894
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile
CID 23119875
N-(3-chloro-4-methylphenyl)-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
CID 2902965
3,4-dihydro-2H-quinolin-1-yl-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]methanone
CID 7390314
2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 7996631
1-(4-chlorobenzoyl)-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17247998
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650082
2,3-dihydropyrrolo[3,2-c]pyridin-1-yl-(4-hydroxy-3-nitrophenyl)methanone
CID 99576650
1-[3-nitro-4-[(4-pyridin-3-ylphenyl)methylamino]phenyl]ethanone
CID 133332757
4-(2-methoxyethylamino)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 24512537

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[3-nitro-4-(pyridin-3-ylmethylamino)phenyl]methanone?
The IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[3-nitro-4-(pyridin-3-ylmethylamino)phenyl]methanone (CID 2979752) is 3,4-dihydro-2H-quinolin-1-yl-[3-nitro-4-(pyridin-3-ylmethylamino)phenyl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-quinolin-1-yl-[3-nitro-4-(pyridin-3-ylmethylamino)phenyl]methanone?
The canonical SMILES for 3,4-dihydro-2H-quinolin-1-yl-[3-nitro-4-(pyridin-3-ylmethylamino)phenyl]methanone is O=C(c1ccc(NCc2cccnc2)c([N+](=O)[O-])c1)N1CCCc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-quinolin-1-yl-[3-nitro-4-(pyridin-3-ylmethylamino)phenyl]methanone?
The InChIKey is ZHCRDOPTNMQCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c27-22(25-12-4-7-17-6-1-2-8-20(17)25)18-9-10-19(21(13-18)26(28)29)24-15-16-5-3-11-23-14-16/h1-3,5-6,8-11,13-14,24H,4,7,12,15H2.
What are the key properties of 3,4-dihydro-2H-quinolin-1-yl-[3-nitro-4-(pyridin-3-ylmethylamino)phenyl]methanone?
3,4-dihydro-2H-quinolin-1-yl-[3-nitro-4-(pyridin-3-ylmethylamino)phenyl]methanone has a molecular weight of 388.43 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-quinolin-1-yl-[3-nitro-4-(pyridin-3-ylmethylamino)phenyl]methanone is sourced from PubChem (CID 2979752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).