methyl 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-(2-prop-2-enoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate

C33H33NO7 — CID 135012018

About methyl 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-(2-prop-2-enoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate

methyl 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-(2-prop-2-enoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 135012018) has the molecular formula C33H33NO7 and a molecular weight of 555.63 g/mol. Its IUPAC name is methyl 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-(2-prop-2-enoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-(2-prop-2-enoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
• PubChem CID: 135012018
• Molecular Formula: C33H33NO7
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.23
• IUPAC Name: methyl 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-(2-prop-2-enoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
• SMILES: C=CCOc1ccccc1-c1c(-c2ccc(OC)c(OC)c2)c2n(c1C(=O)OC)CCc1cc(OC)c(OC)cc1-2
• InChI: InChI=1S/C33H33NO7/c1-7-16-41-24-11-9-8-10-22(24)30-29(21-12-13-25(36-2)26(18-21)37-3)31-23-19-28(39-5)27(38-4)17-20(23)14-15-34(31)32(30)33(35)40-6/h7-13,17-19H,1,14-16H2,2-6H3
• InChIKey: COYRXAJUFDBLGJ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 77.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-(2-prop-2-enoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 135012018) is methyl 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-(2-prop-2-enoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.

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

The canonical SMILES for methyl 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-(2-prop-2-enoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is C=CCOc1ccccc1-c1c(-c2ccc(OC)c(OC)c2)c2n(c1C(=O)OC)CCc1cc(OC)c(OC)cc1-2.

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

The InChIKey is COYRXAJUFDBLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO7/c1-7-16-41-24-11-9-8-10-22(24)30-29(21-12-13-25(36-2)26(18-21)37-3)31-23-19-28(39-5)27(38-4)17-20(23)14-15-34(31)32(30)33(35)40-6/h7-13,17-19H,1,14-16H2,2-6H3.

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

methyl 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-(2-prop-2-enoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 555.63 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-(2-prop-2-enoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 135012018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).