ethyl 2-[[(1S,2S)-2-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetate

C33H36Cl2N4O7S — CID 59479041

IUPACethyl 2-[[(1S,2S)-2-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetate
SMILESCCOC(=O)CN([C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2ccccn2)[C@@H]1c1ccc(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C33H36Cl2N4O7S/c1-3-45-29(40)19-38(47(2,43)44)27-13-6-7-14-28(27)39-31(25-16-15-21(34)18-26(25)35)30(23-11-4-5-12-24(23)33(39)42)32(41)37-46-20-22-10-8-9-17-36-22/h4-5,8-12,15-18,27-28,30-31H,3,6-7,13-14,19-20H2,1-2H3,(H,37,41)/t27-,28-,30+,31-/m0/s1
InChIKeyPSTFAKHYZSRERX-ZFFOCMCDSA-N
MW703.65 g/mol
LogP5.05
Rot. Bonds11

About ethyl 2-[[(1S,2S)-2-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetate

ethyl 2-[[(1S,2S)-2-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetate (PubChem CID 59479041) has the molecular formula C33H36Cl2N4O7S and a molecular weight of 703.65 g/mol. Its IUPAC name is ethyl 2-[[(1S,2S)-2-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1S,2S)-2-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetate
PubChem CID59479041
Molecular FormulaC33H36Cl2N4O7S
Molecular Weight703.65 g/mol
Exact Mass702.17
IUPAC Nameethyl 2-[[(1S,2S)-2-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetate
SMILESCCOC(=O)CN([C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2ccccn2)[C@@H]1c1ccc(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C33H36Cl2N4O7S/c1-3-45-29(40)19-38(47(2,43)44)27-13-6-7-14-28(27)39-31(25-16-15-21(34)18-26(25)35)30(23-11-4-5-12-24(23)33(39)42)32(41)37-46-20-22-10-8-9-17-36-22/h4-5,8-12,15-18,27-28,30-31H,3,6-7,13-14,19-20H2,1-2H3,(H,37,41)/t27-,28-,30+,31-/m0/s1
InChIKeyPSTFAKHYZSRERX-ZFFOCMCDSA-N
XLogP5.05
TPSA135.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.65
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(1S,2S)-2-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetate with MolForge

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Related Compounds

2-[[(1S,2S)-2-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetic acid
CID 89029956
3-(2,4-dichlorophenyl)-2-[2-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478349
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[(2-hydroxyacetyl)amino]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478851
(3R,4R)-N-(cyanomethoxy)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 59478798
(3R,4R)-3-(2,4-dichlorophenyl)-N-ethoxy-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 118588101
3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid
CID 59478944
2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid
CID 118358341
(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 89030016
(3R,4R)-N-[(6-acetamido-2-pyridinyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 118358372
ethyl 2-[3-(2,4-dichlorophenyl)-1-oxo-4-(phenylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexane-1-carboxylate
CID 59478341
(3R,4R)-N-[2-amino-2-[hydroxy(methyl)amino]ethoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 118422026
(3R,4R)-3-(2,4-dimethylphenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 137389822

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1S,2S)-2-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetate?
The IUPAC name of ethyl 2-[[(1S,2S)-2-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetate (CID 59479041) is ethyl 2-[[(1S,2S)-2-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[[(1S,2S)-2-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetate?
The canonical SMILES for ethyl 2-[[(1S,2S)-2-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetate is CCOC(=O)CN([C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2ccccn2)[C@@H]1c1ccc(Cl)cc1Cl)S(C)(=O)=O.
What is the InChIKey of ethyl 2-[[(1S,2S)-2-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetate?
The InChIKey is PSTFAKHYZSRERX-ZFFOCMCDSA-N. The full InChI is InChI=1S/C33H36Cl2N4O7S/c1-3-45-29(40)19-38(47(2,43)44)27-13-6-7-14-28(27)39-31(25-16-15-21(34)18-26(25)35)30(23-11-4-5-12-24(23)33(39)42)32(41)37-46-20-22-10-8-9-17-36-22/h4-5,8-12,15-18,27-28,30-31H,3,6-7,13-14,19-20H2,1-2H3,(H,37,41)/t27-,28-,30+,31-/m0/s1.
What are the key properties of ethyl 2-[[(1S,2S)-2-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetate?
ethyl 2-[[(1S,2S)-2-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetate has a molecular weight of 703.65 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1S,2S)-2-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetate is sourced from PubChem (CID 59479041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).