tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[3-(3-chloro-4-methoxyphenyl)-6-methoxyisoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

C45H56ClN5O10S — CID 122614032

About tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[3-(3-chloro-4-methoxyphenyl)-6-methoxyisoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[3-(3-chloro-4-methoxyphenyl)-6-methoxyisoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 122614032) has the molecular formula C45H56ClN5O10S and a molecular weight of 894.49 g/mol. Its IUPAC name is tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[3-(3-chloro-4-methoxyphenyl)-6-methoxyisoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[3-(3-chloro-4-methoxyphenyl)-6-methoxyisoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• PubChem CID: 122614032
• Molecular Formula: C45H56ClN5O10S
• Molecular Weight: 894.49 g/mol
• Exact Mass: 893.34
• IUPAC Name: tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[3-(3-chloro-4-methoxyphenyl)-6-methoxyisoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)[C@H](N(C(=O)O)C(C)(C)C)C(=O)N4C3)nc(-c3ccc(OC)c(Cl)c3)cc2c1
• InChI: InChI=1S/C45H56ClN5O10S/c1-25-10-8-9-11-29-23-45(29,42(54)49-62(57,58)32-14-15-32)48-39(52)36-22-31(24-50(36)41(53)38(26(2)18-25)51(43(55)56)44(3,4)5)61-40-33-16-13-30(59-6)19-28(33)21-35(47-40)27-12-17-37(60-7)34(46)20-27/h9,11-13,16-17,19-21,25-26,29,31-32,36,38H,8,10,14-15,18,22-24H2,1-7H3,(H,48,52)(H,49,54)(H,55,56)/b11-9-/t25-,26+,29+,31+,36-,38-,45+/m0/s1
• InChIKey: KYJHBEJROZDUNW-WNPWSMDQSA-N
• XLogP: 6.56
• TPSA: 193.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.49
LogP ≤ 5	6.56
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-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[3-(3-chloro-4-methoxyphenyl)-6-methoxyisoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The IUPAC name of tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[3-(3-chloro-4-methoxyphenyl)-6-methoxyisoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 122614032) is tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[3-(3-chloro-4-methoxyphenyl)-6-methoxyisoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[3-(3-chloro-4-methoxyphenyl)-6-methoxyisoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[3-(3-chloro-4-methoxyphenyl)-6-methoxyisoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)[C@H](N(C(=O)O)C(C)(C)C)C(=O)N4C3)nc(-c3ccc(OC)c(Cl)c3)cc2c1.

What is the InChIKey of tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[3-(3-chloro-4-methoxyphenyl)-6-methoxyisoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The InChIKey is KYJHBEJROZDUNW-WNPWSMDQSA-N. The full InChI is InChI=1S/C45H56ClN5O10S/c1-25-10-8-9-11-29-23-45(29,42(54)49-62(57,58)32-14-15-32)48-39(52)36-22-31(24-50(36)41(53)38(26(2)18-25)51(43(55)56)44(3,4)5)61-40-33-16-13-30(59-6)19-28(33)21-35(47-40)27-12-17-37(60-7)34(46)20-27/h9,11-13,16-17,19-21,25-26,29,31-32,36,38H,8,10,14-15,18,22-24H2,1-7H3,(H,48,52)(H,49,54)(H,55,56)/b11-9-/t25-,26+,29+,31+,36-,38-,45+/m0/s1.

What are the key properties of tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[3-(3-chloro-4-methoxyphenyl)-6-methoxyisoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[3-(3-chloro-4-methoxyphenyl)-6-methoxyisoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid has a molecular weight of 894.49 g/mol, XLogP of 6.56, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[3-(3-chloro-4-methoxyphenyl)-6-methoxyisoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is sourced from PubChem (CID 122614032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).