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

C27H21NO6 — CID 11641066

IUPACmethyl 8-hydroxy-1,2-bis(3-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cccc(O)c2)c(-c2cccc(O)c2)c2c3cc(OC)c(O)cc3ccn12
InChIInChI=1S/C27H21NO6/c1-33-22-14-20-15(13-21(22)31)9-10-28-25(20)23(16-5-3-7-18(29)11-16)24(26(28)27(32)34-2)17-6-4-8-19(30)12-17/h3-14,29-31H,1-2H3
InChIKeyRMBWWLOGTRRXAG-UHFFFAOYSA-N
MW455.47 g/mol
LogP5.34
Rot. Bonds4

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

methyl 8-hydroxy-1,2-bis(3-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 11641066) has the molecular formula C27H21NO6 and a molecular weight of 455.47 g/mol. Its IUPAC name is methyl 8-hydroxy-1,2-bis(3-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-hydroxy-1,2-bis(3-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID11641066
Molecular FormulaC27H21NO6
Molecular Weight455.47 g/mol
Exact Mass455.14
IUPAC Namemethyl 8-hydroxy-1,2-bis(3-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cccc(O)c2)c(-c2cccc(O)c2)c2c3cc(OC)c(O)cc3ccn12
InChIInChI=1S/C27H21NO6/c1-33-22-14-20-15(13-21(22)31)9-10-28-25(20)23(16-5-3-7-18(29)11-16)24(26(28)27(32)34-2)17-6-4-8-19(30)12-17/h3-14,29-31H,1-2H3
InChIKeyRMBWWLOGTRRXAG-UHFFFAOYSA-N
XLogP5.34
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-1,2-bis(3-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of methyl 8-hydroxy-1,2-bis(3-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 11641066) is methyl 8-hydroxy-1,2-bis(3-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 8-hydroxy-1,2-bis(3-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for methyl 8-hydroxy-1,2-bis(3-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate is COC(=O)c1c(-c2cccc(O)c2)c(-c2cccc(O)c2)c2c3cc(OC)c(O)cc3ccn12.
What is the InChIKey of methyl 8-hydroxy-1,2-bis(3-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is RMBWWLOGTRRXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO6/c1-33-22-14-20-15(13-21(22)31)9-10-28-25(20)23(16-5-3-7-18(29)11-16)24(26(28)27(32)34-2)17-6-4-8-19(30)12-17/h3-14,29-31H,1-2H3.
What are the key properties of methyl 8-hydroxy-1,2-bis(3-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate?
methyl 8-hydroxy-1,2-bis(3-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 455.47 g/mol, XLogP of 5.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-1,2-bis(3-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 11641066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).