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

C35H46ClN5O9S — CID 23595654

About 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

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 (PubChem CID 23595654) has the molecular formula C35H46ClN5O9S and a molecular weight of 748.30 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 23595654
• Molecular Formula: C35H46ClN5O9S
• Molecular Weight: 748.30 g/mol
• Exact Mass: 747.27
• IUPAC Name: 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
• SMILES: C=CC1CC1(NC(=O)C1CC(Oc2cc3c(Cl)nccc3cc2OC)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C35H46ClN5O9S/c1-9-20-17-35(20,31(44)40-51(46,47)22-10-11-22)39-29(42)24-15-21(49-26-16-23-19(14-25(26)48-8)12-13-37-28(23)36)18-41(24)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9,12-14,16,20-22,24,27H,1,10-11,15,17-18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)
• InChIKey: ALLDAEKAZTYLPN-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.30
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC1CC1(NC(=O)C1CC(Oc2cc3c(Cl)nccc3cc2OC)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of 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?

The InChIKey is ALLDAEKAZTYLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46ClN5O9S/c1-9-20-17-35(20,31(44)40-51(46,47)22-10-11-22)39-29(42)24-15-21(49-26-16-23-19(14-25(26)48-8)12-13-37-28(23)36)18-41(24)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9,12-14,16,20-22,24,27H,1,10-11,15,17-18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44).

What are the key properties of 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?

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 has a molecular weight of 748.30 g/mol, XLogP of 3.85, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 23595654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).