tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C38H50ClN5O9S — CID 71131592

About tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 71131592) has the molecular formula C38H50ClN5O9S and a molecular weight of 788.36 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 71131592
• Molecular Formula: C38H50ClN5O9S
• Molecular Weight: 788.36 g/mol
• Exact Mass: 787.30
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\[C@H](C)CCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2cccc(Cl)c12
• InChI: InChI=1S/C38H50ClN5O9S/c1-21-9-7-10-22(2)31(41-36(48)53-37(3,4)5)34(46)44-20-24(52-33-26-11-8-12-27(39)30(26)29(51-6)19-40-33)17-28(44)32(45)42-38(18-23(38)14-13-21)35(47)43-54(49,50)25-15-16-25/h8,11-14,19,21-25,28,31H,7,9-10,15-18,20H2,1-6H3,(H,41,48)(H,42,45)(H,43,47)/b14-13-/t21-,22-,23-,24-,28+,31+,38-/m1/s1
• InChIKey: HZCORROGQXLNAV-ZMHRTDBISA-N
• XLogP: 4.63
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	788.36
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 71131592) is tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\[C@H](C)CCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2cccc(Cl)c12.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is HZCORROGQXLNAV-ZMHRTDBISA-N. The full InChI is InChI=1S/C38H50ClN5O9S/c1-21-9-7-10-22(2)31(41-36(48)53-37(3,4)5)34(46)44-20-24(52-33-26-11-8-12-27(39)30(26)29(51-6)19-40-33)17-28(44)32(45)42-38(18-23(38)14-13-21)35(47)43-54(49,50)25-15-16-25/h8,11-14,19,21-25,28,31H,7,9-10,15-18,20H2,1-6H3,(H,41,48)(H,42,45)(H,43,47)/b14-13-/t21-,22-,23-,24-,28+,31+,38-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 788.36 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 71131592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).