methyl 8-hydroxy-9-methoxy-1,2-bis(4-methoxyphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate

C29H25NO6 — CID 11511398

IUPACmethyl 8-hydroxy-9-methoxy-1,2-bis(4-methoxyphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)c2c3cc(OC)c(O)cc3ccn12
InChIInChI=1S/C29H25NO6/c1-33-20-9-5-17(6-10-20)25-26(18-7-11-21(34-2)12-8-18)28(29(32)36-4)30-14-13-19-15-23(31)24(35-3)16-22(19)27(25)30/h5-16,31H,1-4H3
InChIKeyURFLMNAYXUVMHG-UHFFFAOYSA-N
MW483.52 g/mol
LogP5.94
Rot. Bonds6

About methyl 8-hydroxy-9-methoxy-1,2-bis(4-methoxyphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate

methyl 8-hydroxy-9-methoxy-1,2-bis(4-methoxyphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 11511398) has the molecular formula C29H25NO6 and a molecular weight of 483.52 g/mol. Its IUPAC name is methyl 8-hydroxy-9-methoxy-1,2-bis(4-methoxyphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-hydroxy-9-methoxy-1,2-bis(4-methoxyphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID11511398
Molecular FormulaC29H25NO6
Molecular Weight483.52 g/mol
Exact Mass483.17
IUPAC Namemethyl 8-hydroxy-9-methoxy-1,2-bis(4-methoxyphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)c2c3cc(OC)c(O)cc3ccn12
InChIInChI=1S/C29H25NO6/c1-33-20-9-5-17(6-10-20)25-26(18-7-11-21(34-2)12-8-18)28(29(32)36-4)30-14-13-19-15-23(31)24(35-3)16-22(19)27(25)30/h5-16,31H,1-4H3
InChIKeyURFLMNAYXUVMHG-UHFFFAOYSA-N
XLogP5.94
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-9-methoxy-1,2-bis(4-methoxyphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of methyl 8-hydroxy-9-methoxy-1,2-bis(4-methoxyphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 11511398) is methyl 8-hydroxy-9-methoxy-1,2-bis(4-methoxyphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 8-hydroxy-9-methoxy-1,2-bis(4-methoxyphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for methyl 8-hydroxy-9-methoxy-1,2-bis(4-methoxyphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate is COC(=O)c1c(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)c2c3cc(OC)c(O)cc3ccn12.
What is the InChIKey of methyl 8-hydroxy-9-methoxy-1,2-bis(4-methoxyphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is URFLMNAYXUVMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO6/c1-33-20-9-5-17(6-10-20)25-26(18-7-11-21(34-2)12-8-18)28(29(32)36-4)30-14-13-19-15-23(31)24(35-3)16-22(19)27(25)30/h5-16,31H,1-4H3.
What are the key properties of methyl 8-hydroxy-9-methoxy-1,2-bis(4-methoxyphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
methyl 8-hydroxy-9-methoxy-1,2-bis(4-methoxyphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 483.52 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-9-methoxy-1,2-bis(4-methoxyphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 11511398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).