methyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

C24H25Cl2N3O7S — CID 118421492

IUPACmethyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCOC(=O)[C@@H]1c2cc([N+](=O)[O-])ccc2C(=O)N([C@H]2CCCC[C@@H]2NS(C)(=O)=O)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H25Cl2N3O7S/c1-36-24(31)21-17-12-14(29(32)33)8-10-15(17)23(30)28(22(21)16-9-7-13(25)11-18(16)26)20-6-4-3-5-19(20)27-37(2,34)35/h7-12,19-22,27H,3-6H2,1-2H3/t19-,20-,21+,22-/m0/s1
InChIKeyLHZHUQOVTFMACN-KJJMTIBFSA-N
MW570.45 g/mol
LogP4.22
Rot. Bonds6

About methyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

methyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 118421492) has the molecular formula C24H25Cl2N3O7S and a molecular weight of 570.45 g/mol. Its IUPAC name is methyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID118421492
Molecular FormulaC24H25Cl2N3O7S
Molecular Weight570.45 g/mol
Exact Mass569.08
IUPAC Namemethyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCOC(=O)[C@@H]1c2cc([N+](=O)[O-])ccc2C(=O)N([C@H]2CCCC[C@@H]2NS(C)(=O)=O)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H25Cl2N3O7S/c1-36-24(31)21-17-12-14(29(32)33)8-10-15(17)23(30)28(22(21)16-9-7-13(25)11-18(16)26)20-6-4-3-5-19(20)27-37(2,34)35/h7-12,19-22,27H,3-6H2,1-2H3/t19-,20-,21+,22-/m0/s1
InChIKeyLHZHUQOVTFMACN-KJJMTIBFSA-N
XLogP4.22
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of methyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (CID 118421492) is methyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for methyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for methyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is COC(=O)[C@@H]1c2cc([N+](=O)[O-])ccc2C(=O)N([C@H]2CCCC[C@@H]2NS(C)(=O)=O)[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is LHZHUQOVTFMACN-KJJMTIBFSA-N. The full InChI is InChI=1S/C24H25Cl2N3O7S/c1-36-24(31)21-17-12-14(29(32)33)8-10-15(17)23(30)28(22(21)16-9-7-13(25)11-18(16)26)20-6-4-3-5-19(20)27-37(2,34)35/h7-12,19-22,27H,3-6H2,1-2H3/t19-,20-,21+,22-/m0/s1.
What are the key properties of methyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
methyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 570.45 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 118421492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).