(1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate

C41H55N5O9S — CID 140606414

About (1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate

(1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate (PubChem CID 140606414) has the molecular formula C41H55N5O9S and a molecular weight of 793.98 g/mol. Its IUPAC name is (1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate
• PubChem CID: 140606414
• Molecular Formula: C41H55N5O9S
• Molecular Weight: 793.98 g/mol
• Exact Mass: 793.37
• IUPAC Name: (1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate
• SMILES: CCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](N(C)C(=O)OC5(C)CC5)C(=O)N4C3)nccc2c1
• InChI: InChI=1S/C41H55N5O9S/c1-7-53-29-12-13-31-27(21-29)14-19-42-35(31)54-30-22-32-34(47)43-41(37(49)44-56(51,52)40(5)17-18-40)23-28(41)11-9-8-10-25(2)20-26(3)33(36(48)46(32)24-30)45(6)38(50)55-39(4)15-16-39/h9,11-14,19,21,25-26,28,30,32-33H,7-8,10,15-18,20,22-24H2,1-6H3,(H,43,47)(H,44,49)/b11-9-/t25-,26-,28-,30-,32+,33+,41-/m1/s1
• InChIKey: DQUVMJBQUVDRKD-ZRLAYZPWSA-N
• XLogP: 4.86
• TPSA: 173.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	793.98
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
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 (1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate?

The IUPAC name of (1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate (CID 140606414) is (1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate.

What is the SMILES notation for (1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate?

The canonical SMILES for (1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate is CCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](N(C)C(=O)OC5(C)CC5)C(=O)N4C3)nccc2c1.

What is the InChIKey of (1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate?

The InChIKey is DQUVMJBQUVDRKD-ZRLAYZPWSA-N. The full InChI is InChI=1S/C41H55N5O9S/c1-7-53-29-12-13-31-27(21-29)14-19-42-35(31)54-30-22-32-34(47)43-41(37(49)44-56(51,52)40(5)17-18-40)23-28(41)11-9-8-10-25(2)20-26(3)33(36(48)46(32)24-30)45(6)38(50)55-39(4)15-16-39/h9,11-14,19,21,25-26,28,30,32-33H,7-8,10,15-18,20,22-24H2,1-6H3,(H,43,47)(H,44,49)/b11-9-/t25-,26-,28-,30-,32+,33+,41-/m1/s1.

What are the key properties of (1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate?

(1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate has a molecular weight of 793.98 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate is sourced from PubChem (CID 140606414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).