[(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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

C45H53ClF3N5O10S — CID 122614232

About [(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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

[(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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (PubChem CID 122614232) has the molecular formula C45H53ClF3N5O10S and a molecular weight of 948.46 g/mol. Its IUPAC name is [(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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

Molecular Properties

• Compound Name: [(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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• PubChem CID: 122614232
• Molecular Formula: C45H53ClF3N5O10S
• Molecular Weight: 948.46 g/mol
• Exact Mass: 947.32
• IUPAC Name: [(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]-(1,1,1-trifluoro-2-methylpropan-2-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(F)(F)F)C(=O)N4C3)nc(-c3ccc(OC)c(Cl)c3)cc2c1
• InChI: InChI=1S/C45H53ClF3N5O10S/c1-24-9-7-8-10-28-22-44(28,41(57)52-65(60,61)31-13-14-31)51-38(55)35-21-30(23-53(35)40(56)37(25(2)17-24)54(42(58)59)43(3,4)45(47,48)49)64-39-32-15-12-29(62-5)18-27(32)20-34(50-39)26-11-16-36(63-6)33(46)19-26/h8,10-12,15-16,18-20,24-25,28,30-31,35,37H,7,9,13-14,17,21-23H2,1-6H3,(H,51,55)(H,52,57)(H,58,59)/b10-8-/t24-,25+,28+,30+,35-,37-,44+/m0/s1
• InChIKey: AYJGNIYPQLTMEG-LDWGCQOISA-N
• XLogP: 7.11
• TPSA: 193.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.46
LogP ≤ 5	7.11
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 [(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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The IUPAC name of [(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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (CID 122614232) is [(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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

What is the SMILES notation for [(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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The canonical SMILES for [(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]-(1,1,1-trifluoro-2-methylpropan-2-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(F)(F)F)C(=O)N4C3)nc(-c3ccc(OC)c(Cl)c3)cc2c1.

What is the InChIKey of [(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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The InChIKey is AYJGNIYPQLTMEG-LDWGCQOISA-N. The full InChI is InChI=1S/C45H53ClF3N5O10S/c1-24-9-7-8-10-28-22-44(28,41(57)52-65(60,61)31-13-14-31)51-38(55)35-21-30(23-53(35)40(56)37(25(2)17-24)54(42(58)59)43(3,4)45(47,48)49)64-39-32-15-12-29(62-5)18-27(32)20-34(50-39)26-11-16-36(63-6)33(46)19-26/h8,10-12,15-16,18-20,24-25,28,30-31,35,37H,7,9,13-14,17,21-23H2,1-6H3,(H,51,55)(H,52,57)(H,58,59)/b10-8-/t24-,25+,28+,30+,35-,37-,44+/m0/s1.

What are the key properties of [(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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

[(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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid has a molecular weight of 948.46 g/mol, XLogP of 7.11, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is sourced from PubChem (CID 122614232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).