methyl 8-hydroxy-2-(2-hydroxy-3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate

C29H27NO8 — CID 11504524

About methyl 8-hydroxy-2-(2-hydroxy-3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate

methyl 8-hydroxy-2-(2-hydroxy-3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 11504524) has the molecular formula C29H27NO8 and a molecular weight of 517.53 g/mol. Its IUPAC name is methyl 8-hydroxy-2-(2-hydroxy-3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 8-hydroxy-2-(2-hydroxy-3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
• PubChem CID: 11504524
• Molecular Formula: C29H27NO8
• Molecular Weight: 517.53 g/mol
• Exact Mass: 517.17
• IUPAC Name: methyl 8-hydroxy-2-(2-hydroxy-3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccc(OC)c(OC)c2O)c(-c2cccc(O)c2)c2n1CCc1cc(O)c(OC)cc1-2
• InChI: InChI=1S/C29H27NO8/c1-35-21-9-8-18(27(33)28(21)37-3)24-23(16-6-5-7-17(31)12-16)25-19-14-22(36-2)20(32)13-15(19)10-11-30(25)26(24)29(34)38-4/h5-9,12-14,31-33H,10-11H2,1-4H3
• InChIKey: OFMZIZXLQRDZSX-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 119.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 8-hydroxy-2-(2-hydroxy-3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 11504524) is methyl 8-hydroxy-2-(2-hydroxy-3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.

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

The canonical SMILES for methyl 8-hydroxy-2-(2-hydroxy-3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is COC(=O)c1c(-c2ccc(OC)c(OC)c2O)c(-c2cccc(O)c2)c2n1CCc1cc(O)c(OC)cc1-2.

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

The InChIKey is OFMZIZXLQRDZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO8/c1-35-21-9-8-18(27(33)28(21)37-3)24-23(16-6-5-7-17(31)12-16)25-19-14-22(36-2)20(32)13-15(19)10-11-30(25)26(24)29(34)38-4/h5-9,12-14,31-33H,10-11H2,1-4H3.

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

methyl 8-hydroxy-2-(2-hydroxy-3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 517.53 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-hydroxy-2-(2-hydroxy-3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 11504524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).