tert-butyl (2S,4R)-4-(1-chloro-6-methoxyisoquinolin-7-yl)oxy-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate

C60H72ClFN6O16S2 — CID 157085454

IUPACtert-butyl (2S,4R)-4-(1-chloro-6-methoxyisoquinolin-7-yl)oxy-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc3c(Cl)nccc3cc2OC)CN1C(=O)OC(C)(C)C)C(=O)CS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)c(F)cc23)CN1C(=O)OC(C)(C)C)C(=O)CS(=O)(=O)C1CC1
InChIInChI=1S/C30H36ClN3O8S.C30H36FN3O8S/c1-6-18-14-30(18,25(35)16-43(38,39)20-7-8-20)33-27(36)22-12-19(15-34(22)28(37)42-29(2,3)4)41-24-13-21-17(11-23(24)40-5)9-10-32-26(21)31;1-6-18-14-30(18,25(35)16-43(38,39)20-7-8-20)33-26(36)23-12-19(15-34(23)28(37)42-29(2,3)4)41-27-21-13-22(31)24(40-5)11-17(21)9-10-32-27/h6,9-11,13,18-20,22H,1,7-8,12,14-16H2,2-5H3,(H,33,36);6,9-11,13,18-20,23H,1,7-8,12,14-16H2,2-5H3,(H,33,36)/t18-,19-,22+,30-;18-,19-,23+,30-/m11/s1
InChIKeyAEANBCXPGFJXEW-BTWJIGESSA-N
MW1251.85 g/mol
LogP7.21
Rot. Bonds20

About tert-butyl (2S,4R)-4-(1-chloro-6-methoxyisoquinolin-7-yl)oxy-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-(1-chloro-6-methoxyisoquinolin-7-yl)oxy-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate (PubChem CID 157085454) has the molecular formula C60H72ClFN6O16S2 and a molecular weight of 1251.85 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-(1-chloro-6-methoxyisoquinolin-7-yl)oxy-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-(1-chloro-6-methoxyisoquinolin-7-yl)oxy-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
PubChem CID157085454
Molecular FormulaC60H72ClFN6O16S2
Molecular Weight1251.85 g/mol
Exact Mass1250.41
IUPAC Nametert-butyl (2S,4R)-4-(1-chloro-6-methoxyisoquinolin-7-yl)oxy-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc3c(Cl)nccc3cc2OC)CN1C(=O)OC(C)(C)C)C(=O)CS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)c(F)cc23)CN1C(=O)OC(C)(C)C)C(=O)CS(=O)(=O)C1CC1
InChIInChI=1S/C30H36ClN3O8S.C30H36FN3O8S/c1-6-18-14-30(18,25(35)16-43(38,39)20-7-8-20)33-27(36)22-12-19(15-34(22)28(37)42-29(2,3)4)41-24-13-21-17(11-23(24)40-5)9-10-32-26(21)31;1-6-18-14-30(18,25(35)16-43(38,39)20-7-8-20)33-26(36)23-12-19(15-34(23)28(37)42-29(2,3)4)41-27-21-13-22(31)24(40-5)11-17(21)9-10-32-27/h6,9-11,13,18-20,22H,1,7-8,12,14-16H2,2-5H3,(H,33,36);6,9-11,13,18-20,23H,1,7-8,12,14-16H2,2-5H3,(H,33,36)/t18-,19-,22+,30-;18-,19-,23+,30-/m11/s1
InChIKeyAEANBCXPGFJXEW-BTWJIGESSA-N
XLogP7.21
TPSA282.40 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001251.85
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (2S,4R)-4-(1-chloro-6-methoxyisoquinolin-7-yl)oxy-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 58558715
tert-butyl (2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 58593735
tert-butyl N-[1-[4-(1-chloro-6-methoxyisoquinolin-7-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595654
tert-butyl (4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 163523897
methyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 58558688
tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(8-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 129082596
tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-furo[2,3-f]isoquinolin-6-yloxypyrrolidine-1-carboxylate
CID 162081715
tert-butyl (4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 163465865
tert-butyl 4-(5-chloroisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23595736
tert-butyl 2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 90117987
tert-butyl (2S)-4-(3-chloroisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 163935025
tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 23595741

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-(1-chloro-6-methoxyisoquinolin-7-yl)oxy-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-(1-chloro-6-methoxyisoquinolin-7-yl)oxy-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate (CID 157085454) is tert-butyl (2S,4R)-4-(1-chloro-6-methoxyisoquinolin-7-yl)oxy-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-(1-chloro-6-methoxyisoquinolin-7-yl)oxy-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-(1-chloro-6-methoxyisoquinolin-7-yl)oxy-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc3c(Cl)nccc3cc2OC)CN1C(=O)OC(C)(C)C)C(=O)CS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)c(F)cc23)CN1C(=O)OC(C)(C)C)C(=O)CS(=O)(=O)C1CC1.
What is the InChIKey of tert-butyl (2S,4R)-4-(1-chloro-6-methoxyisoquinolin-7-yl)oxy-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
The InChIKey is AEANBCXPGFJXEW-BTWJIGESSA-N. The full InChI is InChI=1S/C30H36ClN3O8S.C30H36FN3O8S/c1-6-18-14-30(18,25(35)16-43(38,39)20-7-8-20)33-27(36)22-12-19(15-34(22)28(37)42-29(2,3)4)41-24-13-21-17(11-23(24)40-5)9-10-32-26(21)31;1-6-18-14-30(18,25(35)16-43(38,39)20-7-8-20)33-26(36)23-12-19(15-34(23)28(37)42-29(2,3)4)41-27-21-13-22(31)24(40-5)11-17(21)9-10-32-27/h6,9-11,13,18-20,22H,1,7-8,12,14-16H2,2-5H3,(H,33,36);6,9-11,13,18-20,23H,1,7-8,12,14-16H2,2-5H3,(H,33,36)/t18-,19-,22+,30-;18-,19-,23+,30-/m11/s1.
What are the key properties of tert-butyl (2S,4R)-4-(1-chloro-6-methoxyisoquinolin-7-yl)oxy-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-(1-chloro-6-methoxyisoquinolin-7-yl)oxy-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate has a molecular weight of 1251.85 g/mol, XLogP of 7.21, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-(1-chloro-6-methoxyisoquinolin-7-yl)oxy-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 157085454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).