(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2'-(cyclopropylsulfonylcarbamoyl)-17-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxy-4-ethyl-6-methyl-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-3-yl]carbamate

C42H56F3N5O10S — CID 123173581

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2'-(cyclopropylsulfonylcarbamoyl)-17-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxy-4-ethyl-6-methyl-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-3-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2'-(cyclopropylsulfonylcarbamoyl)-17-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxy-4-ethyl-6-methyl-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-3-yl]carbamate (PubChem CID 123173581) has the molecular formula C42H56F3N5O10S and a molecular weight of 880.00 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2'-(cyclopropylsulfonylcarbamoyl)-17-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxy-4-ethyl-6-methyl-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-3-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2'-(cyclopropylsulfonylcarbamoyl)-17-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxy-4-ethyl-6-methyl-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-3-yl]carbamate
• PubChem CID: 123173581
• Molecular Formula: C42H56F3N5O10S
• Molecular Weight: 880.00 g/mol
• Exact Mass: 879.37
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2'-(cyclopropylsulfonylcarbamoyl)-17-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxy-4-ethyl-6-methyl-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-3-yl]carbamate
• SMILES: CCOc1cnc(OC2CC3C(=O)NCC4(C=CCCC(C)CC(CC)C(NC(=O)OC(C)(C)C(F)(F)F)C(=O)N3C2)CC4C(=O)NS(=O)(=O)C2CC2)c2ccc(OC)cc12
• InChI: InChI=1S/C42H56F3N5O10S/c1-7-25-17-24(3)11-9-10-16-41(20-31(41)35(51)49-61(55,56)28-13-14-28)23-47-36(52)32-19-27(22-50(32)38(53)34(25)48-39(54)60-40(4,5)42(43,44)45)59-37-29-15-12-26(57-6)18-30(29)33(21-46-37)58-8-2/h10,12,15-16,18,21,24-25,27-28,31-32,34H,7-9,11,13-14,17,19-20,22-23H2,1-6H3,(H,47,52)(H,48,54)(H,49,51)
• InChIKey: SGFXKQVTNBXIPI-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.00
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2'-(cyclopropylsulfonylcarbamoyl)-17-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxy-4-ethyl-6-methyl-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-3-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2'-(cyclopropylsulfonylcarbamoyl)-17-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxy-4-ethyl-6-methyl-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-3-yl]carbamate (CID 123173581) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2'-(cyclopropylsulfonylcarbamoyl)-17-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxy-4-ethyl-6-methyl-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-3-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2'-(cyclopropylsulfonylcarbamoyl)-17-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxy-4-ethyl-6-methyl-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-3-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2'-(cyclopropylsulfonylcarbamoyl)-17-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxy-4-ethyl-6-methyl-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-3-yl]carbamate is CCOc1cnc(OC2CC3C(=O)NCC4(C=CCCC(C)CC(CC)C(NC(=O)OC(C)(C)C(F)(F)F)C(=O)N3C2)CC4C(=O)NS(=O)(=O)C2CC2)c2ccc(OC)cc12.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2'-(cyclopropylsulfonylcarbamoyl)-17-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxy-4-ethyl-6-methyl-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-3-yl]carbamate?

The InChIKey is SGFXKQVTNBXIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56F3N5O10S/c1-7-25-17-24(3)11-9-10-16-41(20-31(41)35(51)49-61(55,56)28-13-14-28)23-47-36(52)32-19-27(22-50(32)38(53)34(25)48-39(54)60-40(4,5)42(43,44)45)59-37-29-15-12-26(57-6)18-30(29)33(21-46-37)58-8-2/h10,12,15-16,18,21,24-25,27-28,31-32,34H,7-9,11,13-14,17,19-20,22-23H2,1-6H3,(H,47,52)(H,48,54)(H,49,51).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2'-(cyclopropylsulfonylcarbamoyl)-17-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxy-4-ethyl-6-methyl-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-3-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2'-(cyclopropylsulfonylcarbamoyl)-17-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxy-4-ethyl-6-methyl-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-3-yl]carbamate has a molecular weight of 880.00 g/mol, XLogP of 5.56, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2'-(cyclopropylsulfonylcarbamoyl)-17-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxy-4-ethyl-6-methyl-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-3-yl]carbamate is sourced from PubChem (CID 123173581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).