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

C27H33FN2O5S — CID 163981510

IUPACethyl (3R,4R)-3-(2,4-dimethylphenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)[C@@H]1c2ccc(F)cc2C(=O)N([C@H]2CCCC[C@@H]2NS(C)(=O)=O)[C@H]1c1ccc(C)cc1C
InChIInChI=1S/C27H33FN2O5S/c1-5-35-27(32)24-20-13-11-18(28)15-21(20)26(31)30(25(24)19-12-10-16(2)14-17(19)3)23-9-7-6-8-22(23)29-36(4,33)34/h10-15,22-25,29H,5-9H2,1-4H3/t22-,23-,24+,25-/m0/s1
InChIKeySYUSXJKTPXZCNS-JBXUNAHCSA-N
MW516.64 g/mol
LogP4.15
Rot. Bonds6

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

ethyl (3R,4R)-3-(2,4-dimethylphenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 163981510) has the molecular formula C27H33FN2O5S and a molecular weight of 516.64 g/mol. Its IUPAC name is ethyl (3R,4R)-3-(2,4-dimethylphenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-3-(2,4-dimethylphenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID163981510
Molecular FormulaC27H33FN2O5S
Molecular Weight516.64 g/mol
Exact Mass516.21
IUPAC Nameethyl (3R,4R)-3-(2,4-dimethylphenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)[C@@H]1c2ccc(F)cc2C(=O)N([C@H]2CCCC[C@@H]2NS(C)(=O)=O)[C@H]1c1ccc(C)cc1C
InChIInChI=1S/C27H33FN2O5S/c1-5-35-27(32)24-20-13-11-18(28)15-21(20)26(31)30(25(24)19-12-10-16(2)14-17(19)3)23-9-7-6-8-22(23)29-36(4,33)34/h10-15,22-25,29H,5-9H2,1-4H3/t22-,23-,24+,25-/m0/s1
InChIKeySYUSXJKTPXZCNS-JBXUNAHCSA-N
XLogP4.15
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (3R,4R)-3-(2,4-dimethylphenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-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-dimethylphenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of ethyl (3R,4R)-3-(2,4-dimethylphenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (CID 163981510) is ethyl (3R,4R)-3-(2,4-dimethylphenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-3-(2,4-dimethylphenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for ethyl (3R,4R)-3-(2,4-dimethylphenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is CCOC(=O)[C@@H]1c2ccc(F)cc2C(=O)N([C@H]2CCCC[C@@H]2NS(C)(=O)=O)[C@H]1c1ccc(C)cc1C.
What is the InChIKey of ethyl (3R,4R)-3-(2,4-dimethylphenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is SYUSXJKTPXZCNS-JBXUNAHCSA-N. The full InChI is InChI=1S/C27H33FN2O5S/c1-5-35-27(32)24-20-13-11-18(28)15-21(20)26(31)30(25(24)19-12-10-16(2)14-17(19)3)23-9-7-6-8-22(23)29-36(4,33)34/h10-15,22-25,29H,5-9H2,1-4H3/t22-,23-,24+,25-/m0/s1.
What are the key properties of ethyl (3R,4R)-3-(2,4-dimethylphenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
ethyl (3R,4R)-3-(2,4-dimethylphenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 516.64 g/mol, XLogP of 4.15, 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-dimethylphenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 163981510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).