1-[(4S)-2,2,4-trimethyl-6-nitro-4-(4-nitrophenyl)-3H-quinolin-1-yl]ethanone

C20H21N3O5 — CID 7336078

IUPAC1-[(4S)-2,2,4-trimethyl-6-nitro-4-(4-nitrophenyl)-3H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc([N+](=O)[O-])cc2[C@](C)(c2ccc([N+](=O)[O-])cc2)CC1(C)C
InChIInChI=1S/C20H21N3O5/c1-13(24)21-18-10-9-16(23(27)28)11-17(18)20(4,12-19(21,2)3)14-5-7-15(8-6-14)22(25)26/h5-11H,12H2,1-4H3/t20-/m0/s1
InChIKeyKLBIXOJBCZEUBC-FQEVSTJZSA-N
MW383.40 g/mol
LogP4.34
Rot. Bonds3

About 1-[(4S)-2,2,4-trimethyl-6-nitro-4-(4-nitrophenyl)-3H-quinolin-1-yl]ethanone

1-[(4S)-2,2,4-trimethyl-6-nitro-4-(4-nitrophenyl)-3H-quinolin-1-yl]ethanone (PubChem CID 7336078) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 1-[(4S)-2,2,4-trimethyl-6-nitro-4-(4-nitrophenyl)-3H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-2,2,4-trimethyl-6-nitro-4-(4-nitrophenyl)-3H-quinolin-1-yl]ethanone
PubChem CID7336078
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name1-[(4S)-2,2,4-trimethyl-6-nitro-4-(4-nitrophenyl)-3H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc([N+](=O)[O-])cc2[C@](C)(c2ccc([N+](=O)[O-])cc2)CC1(C)C
InChIInChI=1S/C20H21N3O5/c1-13(24)21-18-10-9-16(23(27)28)11-17(18)20(4,12-19(21,2)3)14-5-7-15(8-6-14)22(25)26/h5-11H,12H2,1-4H3/t20-/m0/s1
InChIKeyKLBIXOJBCZEUBC-FQEVSTJZSA-N
XLogP4.34
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 54.34
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'}

Analyze 1-[(4S)-2,2,4-trimethyl-6-nitro-4-(4-nitrophenyl)-3H-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-[6-amino-4-(4-hydroxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone
CID 68626879
1-(4-methyl-6-nitro-4-phenyl-2,3-dihydroquinolin-1-yl)ethanone
CID 68676361
1-[(4S)-4-(4-bromophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone
CID 1068426
(4S)-2,2,4-trimethyl-N-(4-nitrophenyl)-4-phenyl-3H-quinoline-1-carboxamide
CID 7316047
1-[5,7-dimethoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-6-nitro-3H-quinolin-1-yl]ethanone
CID 68675076
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
4-(1,3,3-trimethyl-5-nitro-2H-inden-1-yl)aniline
CID 175049936
1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
CID 4117461
ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143533155
1-[(2R,3S)-4-acetyl-2,3-dimethyl-6-nitro-2,3-dihydroquinoxalin-1-yl]ethanone
CID 7352928
1-[7-(1,3-benzodioxol-5-yl)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone
CID 23990794
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2,2,4-trimethyl-6-nitro-4-(4-nitrophenyl)-3H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(4S)-2,2,4-trimethyl-6-nitro-4-(4-nitrophenyl)-3H-quinolin-1-yl]ethanone (CID 7336078) is 1-[(4S)-2,2,4-trimethyl-6-nitro-4-(4-nitrophenyl)-3H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(4S)-2,2,4-trimethyl-6-nitro-4-(4-nitrophenyl)-3H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(4S)-2,2,4-trimethyl-6-nitro-4-(4-nitrophenyl)-3H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc([N+](=O)[O-])cc2[C@](C)(c2ccc([N+](=O)[O-])cc2)CC1(C)C.
What is the InChIKey of 1-[(4S)-2,2,4-trimethyl-6-nitro-4-(4-nitrophenyl)-3H-quinolin-1-yl]ethanone?
The InChIKey is KLBIXOJBCZEUBC-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-13(24)21-18-10-9-16(23(27)28)11-17(18)20(4,12-19(21,2)3)14-5-7-15(8-6-14)22(25)26/h5-11H,12H2,1-4H3/t20-/m0/s1.
What are the key properties of 1-[(4S)-2,2,4-trimethyl-6-nitro-4-(4-nitrophenyl)-3H-quinolin-1-yl]ethanone?
1-[(4S)-2,2,4-trimethyl-6-nitro-4-(4-nitrophenyl)-3H-quinolin-1-yl]ethanone has a molecular weight of 383.40 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2,2,4-trimethyl-6-nitro-4-(4-nitrophenyl)-3H-quinolin-1-yl]ethanone is sourced from PubChem (CID 7336078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).