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

C34H37NO8 — CID 11621257

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

methyl 1,2-bis(3,4-dimethoxyphenyl)-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 11621257) has the molecular formula C34H37NO8 and a molecular weight of 587.67 g/mol. Its IUPAC name is methyl 1,2-bis(3,4-dimethoxyphenyl)-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1,2-bis(3,4-dimethoxyphenyl)-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
• PubChem CID: 11621257
• Molecular Formula: C34H37NO8
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.25
• IUPAC Name: methyl 1,2-bis(3,4-dimethoxyphenyl)-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccc(OC)c(OC)c2)c(-c2ccc(OC)c(OC)c2)c2n1CCc1cc(OC(C)C)c(OC)cc1-2
• InChI: InChI=1S/C34H37NO8/c1-19(2)43-29-15-20-13-14-35-32(23(20)18-28(29)41-7)30(21-9-11-24(37-3)26(16-21)39-5)31(33(35)34(36)42-8)22-10-12-25(38-4)27(17-22)40-6/h9-12,15-19H,13-14H2,1-8H3
• InChIKey: NNQXSIGYYQBCNS-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 86.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 1,2-bis(3,4-dimethoxyphenyl)-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 11621257) is methyl 1,2-bis(3,4-dimethoxyphenyl)-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.

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

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

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

The InChIKey is NNQXSIGYYQBCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO8/c1-19(2)43-29-15-20-13-14-35-32(23(20)18-28(29)41-7)30(21-9-11-24(37-3)26(16-21)39-5)31(33(35)34(36)42-8)22-10-12-25(38-4)27(17-22)40-6/h9-12,15-19H,13-14H2,1-8H3.

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

methyl 1,2-bis(3,4-dimethoxyphenyl)-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 587.67 g/mol, XLogP of 6.66, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1,2-bis(3,4-dimethoxyphenyl)-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 11621257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).