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

C29H25NO8 — CID 11526396

IUPACmethyl 8-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(O)c(OC)c2)c(-c2ccc(O)c(OC)c2)c2c3cc(OC)c(O)cc3ccn12
InChIInChI=1S/C29H25NO8/c1-35-22-12-16(5-7-19(22)31)25-26(17-6-8-20(32)23(13-17)36-2)28(29(34)38-4)30-10-9-15-11-21(33)24(37-3)14-18(15)27(25)30/h5-14,31-33H,1-4H3
InChIKeyGNMKOWGXNLPHHH-UHFFFAOYSA-N
MW515.52 g/mol
LogP5.36
Rot. Bonds6

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

methyl 8-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 11526396) has the molecular formula C29H25NO8 and a molecular weight of 515.52 g/mol. Its IUPAC name is methyl 8-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID11526396
Molecular FormulaC29H25NO8
Molecular Weight515.52 g/mol
Exact Mass515.16
IUPAC Namemethyl 8-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(O)c(OC)c2)c(-c2ccc(O)c(OC)c2)c2c3cc(OC)c(O)cc3ccn12
InChIInChI=1S/C29H25NO8/c1-35-22-12-16(5-7-19(22)31)25-26(17-6-8-20(32)23(13-17)36-2)28(29(34)38-4)30-10-9-15-11-21(33)24(37-3)14-18(15)27(25)30/h5-14,31-33H,1-4H3
InChIKeyGNMKOWGXNLPHHH-UHFFFAOYSA-N
XLogP5.36
TPSA119.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.52
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of methyl 8-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 11526396) is methyl 8-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 8-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for methyl 8-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate is COC(=O)c1c(-c2ccc(O)c(OC)c2)c(-c2ccc(O)c(OC)c2)c2c3cc(OC)c(O)cc3ccn12.
What is the InChIKey of methyl 8-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is GNMKOWGXNLPHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO8/c1-35-22-12-16(5-7-19(22)31)25-26(17-6-8-20(32)23(13-17)36-2)28(29(34)38-4)30-10-9-15-11-21(33)24(37-3)14-18(15)27(25)30/h5-14,31-33H,1-4H3.
What are the key properties of methyl 8-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate?
methyl 8-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 515.52 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 11526396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).