2-[[(1S,2S)-2-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetic acid

C31H33ClN4O7S — CID 89029956

IUPAC2-[[(1S,2S)-2-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetic acid
SMILESCS(=O)(=O)N(CC(=O)O)[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2ccccn2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H33ClN4O7S/c1-44(41,42)35(18-27(37)38)25-11-4-5-12-26(25)36-29(20-13-15-21(32)16-14-20)28(23-9-2-3-10-24(23)31(36)40)30(39)34-43-19-22-8-6-7-17-33-22/h2-3,6-10,13-17,25-26,28-29H,4-5,11-12,18-19H2,1H3,(H,34,39)(H,37,38)/t25-,26-,28+,29-/m0/s1
InChIKeyISGGLNOMITXKSW-KGKLHAENSA-N
MW641.15 g/mol
LogP3.92
Rot. Bonds10

About 2-[[(1S,2S)-2-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetic acid

2-[[(1S,2S)-2-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetic acid (PubChem CID 89029956) has the molecular formula C31H33ClN4O7S and a molecular weight of 641.15 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[(1S,2S)-2-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetic acid
PubChem CID89029956
Molecular FormulaC31H33ClN4O7S
Molecular Weight641.15 g/mol
Exact Mass640.18
IUPAC Name2-[[(1S,2S)-2-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetic acid
SMILESCS(=O)(=O)N(CC(=O)O)[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2ccccn2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H33ClN4O7S/c1-44(41,42)35(18-27(37)38)25-11-4-5-12-26(25)36-29(20-13-15-21(32)16-14-20)28(23-9-2-3-10-24(23)31(36)40)30(39)34-43-19-22-8-6-7-17-33-22/h2-3,6-10,13-17,25-26,28-29H,4-5,11-12,18-19H2,1H3,(H,34,39)(H,37,38)/t25-,26-,28+,29-/m0/s1
InChIKeyISGGLNOMITXKSW-KGKLHAENSA-N
XLogP3.92
TPSA146.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.15
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[(1S,2S)-2-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetic acid with MolForge

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Related Compounds

(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 89030016
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
2-(2-carbamoylcyclohexyl)-3-(4-chlorophenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 89098271
(3R,4R)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-3-(4-methylphenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 89030130
(3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyrazin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 89030183
(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-N-[(5-methylpyrazin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 118588005
(3R,4R)-3-(2-fluorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478568
2-[5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophen-2-yl]acetic acid
CID 89030103
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-dimethylphenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 137389822
(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-(2-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 89098232
(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyrimidin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 70850013

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetic acid?
The IUPAC name of 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) is 2-[[(1S,2S)-2-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetic acid.
What is the SMILES notation for 2-[[(1S,2S)-2-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetic acid?
The canonical SMILES for 2-[[(1S,2S)-2-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetic acid is CS(=O)(=O)N(CC(=O)O)[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2ccccn2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[[(1S,2S)-2-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetic acid?
The InChIKey is ISGGLNOMITXKSW-KGKLHAENSA-N. The full InChI is InChI=1S/C31H33ClN4O7S/c1-44(41,42)35(18-27(37)38)25-11-4-5-12-26(25)36-29(20-13-15-21(32)16-14-20)28(23-9-2-3-10-24(23)31(36)40)30(39)34-43-19-22-8-6-7-17-33-22/h2-3,6-10,13-17,25-26,28-29H,4-5,11-12,18-19H2,1H3,(H,34,39)(H,37,38)/t25-,26-,28+,29-/m0/s1.
What are the key properties of 2-[[(1S,2S)-2-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetic acid?
2-[[(1S,2S)-2-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetic acid has a molecular weight of 641.15 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-2-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetic acid is sourced from PubChem (CID 89029956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).