[(1R,5S)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C50H62N4O10S — CID 160753162

About [(1R,5S)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

[(1R,5S)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 160753162) has the molecular formula C50H62N4O10S and a molecular weight of 911.13 g/mol. Its IUPAC name is [(1R,5S)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: [(1R,5S)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 160753162
• Molecular Formula: C50H62N4O10S
• Molecular Weight: 911.13 g/mol
• Exact Mass: 910.42
• IUPAC Name: [(1R,5S)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: COc1ccc2c(OC3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)[C@H](CC(=O)OC5C[C@@H]6C[C@@H]6C5)C(=O)N4C3)nc(-c3ccc(OC(C)C)nc3)cc2c1
• InChI: InChI=1S/C50H62N4O10S/c1-28(2)62-45-15-10-31(26-51-45)42-21-34-20-36(61-5)11-14-40(34)47(52-42)64-38-22-43-44(55)25-50(49(58)53-65(59,60)39-12-13-39)24-35(50)9-7-6-8-29(3)16-30(4)41(48(57)54(43)27-38)23-46(56)63-37-18-32-17-33(32)19-37/h7,9-11,14-15,20-21,26,28-30,32-33,35,37-39,41,43H,6,8,12-13,16-19,22-25,27H2,1-5H3,(H,53,58)/b9-7-/t29-,30+,32-,33+,35+,37?,38?,41-,43-,50+/m0/s1
• InChIKey: IBWZGLKHCDADMW-FIRVLCDCSA-N
• XLogP: 7.38
• TPSA: 180.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.13
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of [(1R,5S)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 160753162) is [(1R,5S)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for [(1R,5S)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for [(1R,5S)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is COc1ccc2c(OC3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)[C@H](CC(=O)OC5C[C@@H]6C[C@@H]6C5)C(=O)N4C3)nc(-c3ccc(OC(C)C)nc3)cc2c1.

What is the InChIKey of [(1R,5S)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is IBWZGLKHCDADMW-FIRVLCDCSA-N. The full InChI is InChI=1S/C50H62N4O10S/c1-28(2)62-45-15-10-31(26-51-45)42-21-34-20-36(61-5)11-14-40(34)47(52-42)64-38-22-43-44(55)25-50(49(58)53-65(59,60)39-12-13-39)24-35(50)9-7-6-8-29(3)16-30(4)41(48(57)54(43)27-38)23-46(56)63-37-18-32-17-33(32)19-37/h7,9-11,14-15,20-21,26,28-30,32-33,35,37-39,41,43H,6,8,12-13,16-19,22-25,27H2,1-5H3,(H,53,58)/b9-7-/t29-,30+,32-,33+,35+,37?,38?,41-,43-,50+/m0/s1.

What are the key properties of [(1R,5S)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

[(1R,5S)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 911.13 g/mol, XLogP of 7.38, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5S)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11S,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 160753162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).