methyl N-[2-[[3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl]carbamate

C27H33N3O5S — CID 66925703

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

methyl N-[2-[[3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl]carbamate (PubChem CID 66925703) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is methyl N-[2-[[3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[[3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl]carbamate
• PubChem CID: 66925703
• Molecular Formula: C27H33N3O5S
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.21
• IUPAC Name: methyl N-[2-[[3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl]carbamate
• SMILES: COC(=O)NCCOc1cc2c(cc1OC)CCn1c(C(=O)N(C)C(C)(C)C)cc(-c3cccs3)c1-2
• InChI: InChI=1S/C27H33N3O5S/c1-27(2,3)29(4)25(31)20-15-19(23-8-7-13-36-23)24-18-16-22(35-12-10-28-26(32)34-6)21(33-5)14-17(18)9-11-30(20)24/h7-8,13-16H,9-12H2,1-6H3,(H,28,32)
• InChIKey: ZBKUQQLZACQRHO-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[2-[[3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl]carbamate (CID 66925703) is methyl N-[2-[[3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl]carbamate.

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

The canonical SMILES for methyl N-[2-[[3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl]carbamate is COC(=O)NCCOc1cc2c(cc1OC)CCn1c(C(=O)N(C)C(C)(C)C)cc(-c3cccs3)c1-2.

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

The InChIKey is ZBKUQQLZACQRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-27(2,3)29(4)25(31)20-15-19(23-8-7-13-36-23)24-18-16-22(35-12-10-28-26(32)34-6)21(33-5)14-17(18)9-11-30(20)24/h7-8,13-16H,9-12H2,1-6H3,(H,28,32).

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

methyl N-[2-[[3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl]carbamate has a molecular weight of 511.64 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[[3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl]carbamate is sourced from PubChem (CID 66925703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).