5-chloro-N-[2-(7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)ethyl]-2-nitrobenzamide

C19H24ClN3O4 — CID 78444062

IUPAC5-chloro-N-[2-(7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)ethyl]-2-nitrobenzamide
SMILESCC1CCC2CC(CCNC(=O)c3cc(Cl)ccc3[N+](=O)[O-])C(=O)NC2C1
InChIInChI=1S/C19H24ClN3O4/c1-11-2-3-12-9-13(18(24)22-16(12)8-11)6-7-21-19(25)15-10-14(20)4-5-17(15)23(26)27/h4-5,10-13,16H,2-3,6-9H2,1H3,(H,21,25)(H,22,24)
InChIKeyGSQAOEFIIFNCOU-UHFFFAOYSA-N
MW393.87 g/mol
LogP3.31
Rot. Bonds5

About 5-chloro-N-[2-(7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)ethyl]-2-nitrobenzamide

5-chloro-N-[2-(7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)ethyl]-2-nitrobenzamide (PubChem CID 78444062) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is 5-chloro-N-[2-(7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[2-(7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)ethyl]-2-nitrobenzamide
PubChem CID78444062
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Name5-chloro-N-[2-(7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)ethyl]-2-nitrobenzamide
SMILESCC1CCC2CC(CCNC(=O)c3cc(Cl)ccc3[N+](=O)[O-])C(=O)NC2C1
InChIInChI=1S/C19H24ClN3O4/c1-11-2-3-12-9-13(18(24)22-16(12)8-11)6-7-21-19(25)15-10-14(20)4-5-17(15)23(26)27/h4-5,10-13,16H,2-3,6-9H2,1H3,(H,21,25)(H,22,24)
InChIKeyGSQAOEFIIFNCOU-UHFFFAOYSA-N
XLogP3.31
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-tert-butyl-N-[2-(7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)ethyl]benzamide
CID 78342584
5-chloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzamide
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5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
CID 55101050
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide
CID 113272743
5-chloro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107531
5-chloro-N-(3-chloropentyl)-2-nitrobenzamide
CID 113497920
5-chloro-N-[2-[ethyl(methyl)amino]ethyl]-2-nitrobenzamide
CID 62641303
5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide
CID 115635860
5-chloro-N-[3-(2-methylpropoxy)propyl]-2-nitrobenzamide
CID 60667505
5-chloro-N-[2-(dimethylamino)-2-methylpropyl]-2-nitrobenzamide
CID 60629816

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)ethyl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[2-(7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)ethyl]-2-nitrobenzamide (CID 78444062) is 5-chloro-N-[2-(7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)ethyl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[2-(7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)ethyl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[2-(7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)ethyl]-2-nitrobenzamide is CC1CCC2CC(CCNC(=O)c3cc(Cl)ccc3[N+](=O)[O-])C(=O)NC2C1.
What is the InChIKey of 5-chloro-N-[2-(7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)ethyl]-2-nitrobenzamide?
The InChIKey is GSQAOEFIIFNCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O4/c1-11-2-3-12-9-13(18(24)22-16(12)8-11)6-7-21-19(25)15-10-14(20)4-5-17(15)23(26)27/h4-5,10-13,16H,2-3,6-9H2,1H3,(H,21,25)(H,22,24).
What are the key properties of 5-chloro-N-[2-(7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)ethyl]-2-nitrobenzamide?
5-chloro-N-[2-(7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)ethyl]-2-nitrobenzamide has a molecular weight of 393.87 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 78444062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).