ethyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

C26H30Cl2N2O5S — CID 59478416

IUPACethyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)[C@@H]1c2ccc(C)cc2C(=O)N([C@H]2CCCC[C@@H]2NS(C)(=O)=O)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H30Cl2N2O5S/c1-4-35-26(32)23-17-11-9-15(2)13-19(17)25(31)30(24(23)18-12-10-16(27)14-20(18)28)22-8-6-5-7-21(22)29-36(3,33)34/h9-14,21-24,29H,4-8H2,1-3H3/t21-,22-,23+,24-/m0/s1
InChIKeySOQNVTQDXPNTOP-XQUALCHDSA-N
MW553.51 g/mol
LogP5.01
Rot. Bonds6

About ethyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

ethyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 59478416) has the molecular formula C26H30Cl2N2O5S and a molecular weight of 553.51 g/mol. Its IUPAC name is ethyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID59478416
Molecular FormulaC26H30Cl2N2O5S
Molecular Weight553.51 g/mol
Exact Mass552.13
IUPAC Nameethyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)[C@@H]1c2ccc(C)cc2C(=O)N([C@H]2CCCC[C@@H]2NS(C)(=O)=O)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H30Cl2N2O5S/c1-4-35-26(32)23-17-11-9-15(2)13-19(17)25(31)30(24(23)18-12-10-16(27)14-20(18)28)22-8-6-5-7-21(22)29-36(3,33)34/h9-14,21-24,29H,4-8H2,1-3H3/t21-,22-,23+,24-/m0/s1
InChIKeySOQNVTQDXPNTOP-XQUALCHDSA-N
XLogP5.01
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.51
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of ethyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (CID 59478416) is ethyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methyl-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]-7-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for ethyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is CCOC(=O)[C@@H]1c2ccc(C)cc2C(=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]-7-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is SOQNVTQDXPNTOP-XQUALCHDSA-N. The full InChI is InChI=1S/C26H30Cl2N2O5S/c1-4-35-26(32)23-17-11-9-15(2)13-19(17)25(31)30(24(23)18-12-10-16(27)14-20(18)28)22-8-6-5-7-21(22)29-36(3,33)34/h9-14,21-24,29H,4-8H2,1-3H3/t21-,22-,23+,24-/m0/s1.
What are the key properties of ethyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
ethyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 553.51 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]-7-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 59478416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).