ethyl 5-ethyl-2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate

C28H33NO5 — CID 11259791

About ethyl 5-ethyl-2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate

ethyl 5-ethyl-2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (PubChem CID 11259791) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is ethyl 5-ethyl-2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-ethyl-2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
• PubChem CID: 11259791
• Molecular Formula: C28H33NO5
• Molecular Weight: 463.57 g/mol
• Exact Mass: 463.24
• IUPAC Name: ethyl 5-ethyl-2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
• SMILES: CCOC(=O)c1c(-c2cc(C)c(O)c(C)c2)c(C)n2c1-c1cc(OC)c(OC)cc1CC2CC
• InChI: InChI=1S/C28H33NO5/c1-8-20-12-18-13-22(32-6)23(33-7)14-21(18)26-25(28(31)34-9-2)24(17(5)29(20)26)19-10-15(3)27(30)16(4)11-19/h10-11,13-14,20,30H,8-9,12H2,1-7H3
• InChIKey: UFMJDDGCGFQPEZ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 69.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.57
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?

The IUPAC name of ethyl 5-ethyl-2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (CID 11259791) is ethyl 5-ethyl-2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.

What is the SMILES notation for ethyl 5-ethyl-2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?

The canonical SMILES for ethyl 5-ethyl-2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is CCOC(=O)c1c(-c2cc(C)c(O)c(C)c2)c(C)n2c1-c1cc(OC)c(OC)cc1CC2CC.

What is the InChIKey of ethyl 5-ethyl-2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?

The InChIKey is UFMJDDGCGFQPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5/c1-8-20-12-18-13-22(32-6)23(33-7)14-21(18)26-25(28(31)34-9-2)24(17(5)29(20)26)19-10-15(3)27(30)16(4)11-19/h10-11,13-14,20,30H,8-9,12H2,1-7H3.

What are the key properties of ethyl 5-ethyl-2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?

ethyl 5-ethyl-2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate has a molecular weight of 463.57 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-ethyl-2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 11259791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).