2-[[8-methoxy-3-[methyl(2-methylbutan-2-yl)carbamoyl]-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl methanesulfonate

C27H34N2O6S2 — CID 89155935

About 2-[[8-methoxy-3-[methyl(2-methylbutan-2-yl)carbamoyl]-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl methanesulfonate

2-[[8-methoxy-3-[methyl(2-methylbutan-2-yl)carbamoyl]-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl methanesulfonate (PubChem CID 89155935) has the molecular formula C27H34N2O6S2 and a molecular weight of 546.71 g/mol. Its IUPAC name is 2-[[8-methoxy-3-[methyl(2-methylbutan-2-yl)carbamoyl]-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[[8-methoxy-3-[methyl(2-methylbutan-2-yl)carbamoyl]-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl methanesulfonate
• PubChem CID: 89155935
• Molecular Formula: C27H34N2O6S2
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.19
• IUPAC Name: 2-[[8-methoxy-3-[methyl(2-methylbutan-2-yl)carbamoyl]-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl methanesulfonate
• SMILES: CCC(C)(C)N(C)C(=O)c1cc(-c2cccs2)c2n1CCc1cc(OC)c(OCCOS(C)(=O)=O)cc1-2
• InChI: InChI=1S/C27H34N2O6S2/c1-7-27(2,3)28(4)26(30)21-16-20(24-9-8-14-36-24)25-19-17-23(34-12-13-35-37(6,31)32)22(33-5)15-18(19)10-11-29(21)25/h8-9,14-17H,7,10-13H2,1-6H3
• InChIKey: UUBKEZARKCJLDL-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 87.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[8-methoxy-3-[methyl(2-methylbutan-2-yl)carbamoyl]-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl methanesulfonate?

The IUPAC name of 2-[[8-methoxy-3-[methyl(2-methylbutan-2-yl)carbamoyl]-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl methanesulfonate (CID 89155935) is 2-[[8-methoxy-3-[methyl(2-methylbutan-2-yl)carbamoyl]-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl methanesulfonate.

What is the SMILES notation for 2-[[8-methoxy-3-[methyl(2-methylbutan-2-yl)carbamoyl]-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl methanesulfonate?

The canonical SMILES for 2-[[8-methoxy-3-[methyl(2-methylbutan-2-yl)carbamoyl]-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl methanesulfonate is CCC(C)(C)N(C)C(=O)c1cc(-c2cccs2)c2n1CCc1cc(OC)c(OCCOS(C)(=O)=O)cc1-2.

What is the InChIKey of 2-[[8-methoxy-3-[methyl(2-methylbutan-2-yl)carbamoyl]-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl methanesulfonate?

The InChIKey is UUBKEZARKCJLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6S2/c1-7-27(2,3)28(4)26(30)21-16-20(24-9-8-14-36-24)25-19-17-23(34-12-13-35-37(6,31)32)22(33-5)15-18(19)10-11-29(21)25/h8-9,14-17H,7,10-13H2,1-6H3.

What are the key properties of 2-[[8-methoxy-3-[methyl(2-methylbutan-2-yl)carbamoyl]-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl methanesulfonate?

2-[[8-methoxy-3-[methyl(2-methylbutan-2-yl)carbamoyl]-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl methanesulfonate has a molecular weight of 546.71 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-methoxy-3-[methyl(2-methylbutan-2-yl)carbamoyl]-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl methanesulfonate is sourced from PubChem (CID 89155935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).