[2-(hydroxymethyl)-3-(3,4,5-trimethoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol

C23H25NO5 — CID 53320734

IUPAC[2-(hydroxymethyl)-3-(3,4,5-trimethoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol
SMILESCOc1cc(-c2c(CO)c(CO)c3n2Cc2ccccc2C3)cc(OC)c1OC
InChIInChI=1S/C23H25NO5/c1-27-20-9-16(10-21(28-2)23(20)29-3)22-18(13-26)17(12-25)19-8-14-6-4-5-7-15(14)11-24(19)22/h4-7,9-10,25-26H,8,11-13H2,1-3H3
InChIKeyUSOLFDVQDBYCJW-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.12
Rot. Bonds6

About [2-(hydroxymethyl)-3-(3,4,5-trimethoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol

[2-(hydroxymethyl)-3-(3,4,5-trimethoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol (PubChem CID 53320734) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-(3,4,5-trimethoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-(3,4,5-trimethoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol
PubChem CID53320734
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name[2-(hydroxymethyl)-3-(3,4,5-trimethoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol
SMILESCOc1cc(-c2c(CO)c(CO)c3n2Cc2ccccc2C3)cc(OC)c1OC
InChIInChI=1S/C23H25NO5/c1-27-20-9-16(10-21(28-2)23(20)29-3)22-18(13-26)17(12-25)19-8-14-6-4-5-7-15(14)11-24(19)22/h4-7,9-10,25-26H,8,11-13H2,1-3H3
InChIKeyUSOLFDVQDBYCJW-UHFFFAOYSA-N
XLogP3.12
TPSA73.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-(3,4,5-trimethoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol?
The IUPAC name of [2-(hydroxymethyl)-3-(3,4,5-trimethoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol (CID 53320734) is [2-(hydroxymethyl)-3-(3,4,5-trimethoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol.
What is the SMILES notation for [2-(hydroxymethyl)-3-(3,4,5-trimethoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol?
The canonical SMILES for [2-(hydroxymethyl)-3-(3,4,5-trimethoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol is COc1cc(-c2c(CO)c(CO)c3n2Cc2ccccc2C3)cc(OC)c1OC.
What is the InChIKey of [2-(hydroxymethyl)-3-(3,4,5-trimethoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol?
The InChIKey is USOLFDVQDBYCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-27-20-9-16(10-21(28-2)23(20)29-3)22-18(13-26)17(12-25)19-8-14-6-4-5-7-15(14)11-24(19)22/h4-7,9-10,25-26H,8,11-13H2,1-3H3.
What are the key properties of [2-(hydroxymethyl)-3-(3,4,5-trimethoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol?
[2-(hydroxymethyl)-3-(3,4,5-trimethoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol has a molecular weight of 395.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-(3,4,5-trimethoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol is sourced from PubChem (CID 53320734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).