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

C31H27NO7 — CID 4964986

IUPACmethyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1c(-c2ccccc2)c(-c2ccc(OC)c(OC)c2)c2c3cc(OC)c(OC)cc3ccn12
InChIInChI=1S/C31H27NO7/c1-35-22-12-11-20(16-23(22)36-2)27-26(18-9-7-6-8-10-18)29(30(33)31(34)39-5)32-14-13-19-15-24(37-3)25(38-4)17-21(19)28(27)32/h6-17H,1-5H3
InChIKeySPROZNQIYGDBTP-UHFFFAOYSA-N
MW525.56 g/mol
LogP5.82
Rot. Bonds8

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

methyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate (PubChem CID 4964986) has the molecular formula C31H27NO7 and a molecular weight of 525.56 g/mol. Its IUPAC name is methyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate
PubChem CID4964986
Molecular FormulaC31H27NO7
Molecular Weight525.56 g/mol
Exact Mass525.18
IUPAC Namemethyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1c(-c2ccccc2)c(-c2ccc(OC)c(OC)c2)c2c3cc(OC)c(OC)cc3ccn12
InChIInChI=1S/C31H27NO7/c1-35-22-12-11-20(16-23(22)36-2)27-26(18-9-7-6-8-10-18)29(30(33)31(34)39-5)32-14-13-19-15-24(37-3)25(38-4)17-21(19)28(27)32/h6-17H,1-5H3
InChIKeySPROZNQIYGDBTP-UHFFFAOYSA-N
XLogP5.82
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate (CID 4964986) is methyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate is COC(=O)C(=O)c1c(-c2ccccc2)c(-c2ccc(OC)c(OC)c2)c2c3cc(OC)c(OC)cc3ccn12.
What is the InChIKey of methyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate?
The InChIKey is SPROZNQIYGDBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO7/c1-35-22-12-11-20(16-23(22)36-2)27-26(18-9-7-6-8-10-18)29(30(33)31(34)39-5)32-14-13-19-15-24(37-3)25(38-4)17-21(19)28(27)32/h6-17H,1-5H3.
What are the key properties of methyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate?
methyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate has a molecular weight of 525.56 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate is sourced from PubChem (CID 4964986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).