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

C25H27Cl2N3O7S — CID 59478228

IUPACethyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=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/C25H27Cl2N3O7S/c1-3-37-25(32)22-18-13-15(30(33)34)9-11-16(18)24(31)29(23(22)17-10-8-14(26)12-19(17)27)21-7-5-4-6-20(21)28-38(2,35)36/h8-13,20-23,28H,3-7H2,1-2H3/t20-,21-,22+,23-/m0/s1
InChIKeyGTTSFYJFINIYAD-GPJHCHHRSA-N
MW584.48 g/mol
LogP4.61
Rot. Bonds7

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

ethyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 59478228) has the molecular formula C25H27Cl2N3O7S and a molecular weight of 584.48 g/mol. Its IUPAC name is ethyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID59478228
Molecular FormulaC25H27Cl2N3O7S
Molecular Weight584.48 g/mol
Exact Mass583.09
IUPAC Nameethyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=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/C25H27Cl2N3O7S/c1-3-37-25(32)22-18-13-15(30(33)34)9-11-16(18)24(31)29(23(22)17-10-8-14(26)12-19(17)27)21-7-5-4-6-20(21)28-38(2,35)36/h8-13,20-23,28H,3-7H2,1-2H3/t20-,21-,22+,23-/m0/s1
InChIKeyGTTSFYJFINIYAD-GPJHCHHRSA-N
XLogP4.61
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.48
LogP ≤ 54.61
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 ethyl (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 ethyl (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 ethyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (CID 59478228) is ethyl (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 ethyl (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 ethyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is CCOC(=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 ethyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is GTTSFYJFINIYAD-GPJHCHHRSA-N. The full InChI is InChI=1S/C25H27Cl2N3O7S/c1-3-37-25(32)22-18-13-15(30(33)34)9-11-16(18)24(31)29(23(22)17-10-8-14(26)12-19(17)27)21-7-5-4-6-20(21)28-38(2,35)36/h8-13,20-23,28H,3-7H2,1-2H3/t20-,21-,22+,23-/m0/s1.
What are the key properties of ethyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
ethyl (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 584.48 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (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 59478228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).