2-methoxyethyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate

C33H31NO8 — CID 4968138

IUPAC2-methoxyethyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate
SMILESCOCCOC(=O)C(=O)c1c(-c2ccccc2)c(-c2ccc(OC)c(OC)c2)c2c3cc(OC)c(OC)cc3ccn12
InChIInChI=1S/C33H31NO8/c1-37-15-16-42-33(36)32(35)31-28(20-9-7-6-8-10-20)29(22-11-12-24(38-2)25(18-22)39-3)30-23-19-27(41-5)26(40-4)17-21(23)13-14-34(30)31/h6-14,17-19H,15-16H2,1-5H3
InChIKeyFBIQGWLLBSBJQK-UHFFFAOYSA-N
MW569.61 g/mol
LogP5.83
Rot. Bonds11

About 2-methoxyethyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate

2-methoxyethyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate (PubChem CID 4968138) has the molecular formula C33H31NO8 and a molecular weight of 569.61 g/mol. Its IUPAC name is 2-methoxyethyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate
PubChem CID4968138
Molecular FormulaC33H31NO8
Molecular Weight569.61 g/mol
Exact Mass569.20
IUPAC Name2-methoxyethyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate
SMILESCOCCOC(=O)C(=O)c1c(-c2ccccc2)c(-c2ccc(OC)c(OC)c2)c2c3cc(OC)c(OC)cc3ccn12
InChIInChI=1S/C33H31NO8/c1-37-15-16-42-33(36)32(35)31-28(20-9-7-6-8-10-20)29(22-11-12-24(38-2)25(18-22)39-3)30-23-19-27(41-5)26(40-4)17-21(23)13-14-34(30)31/h6-14,17-19H,15-16H2,1-5H3
InChIKeyFBIQGWLLBSBJQK-UHFFFAOYSA-N
XLogP5.83
TPSA93.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.61
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate?
The IUPAC name of 2-methoxyethyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate (CID 4968138) is 2-methoxyethyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate.
What is the SMILES notation for 2-methoxyethyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate?
The canonical SMILES for 2-methoxyethyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate is COCCOC(=O)C(=O)c1c(-c2ccccc2)c(-c2ccc(OC)c(OC)c2)c2c3cc(OC)c(OC)cc3ccn12.
What is the InChIKey of 2-methoxyethyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate?
The InChIKey is FBIQGWLLBSBJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO8/c1-37-15-16-42-33(36)32(35)31-28(20-9-7-6-8-10-20)29(22-11-12-24(38-2)25(18-22)39-3)30-23-19-27(41-5)26(40-4)17-21(23)13-14-34(30)31/h6-14,17-19H,15-16H2,1-5H3.
What are the key properties of 2-methoxyethyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate?
2-methoxyethyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate has a molecular weight of 569.61 g/mol, XLogP of 5.83, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate is sourced from PubChem (CID 4968138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).