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

C21H21NO3 — CID 42597686

IUPAC[2-(hydroxymethyl)-3-(4-methoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol
SMILESCOc1ccc(-c2c(CO)c(CO)c3n2Cc2ccccc2C3)cc1
InChIInChI=1S/C21H21NO3/c1-25-17-8-6-14(7-9-17)21-19(13-24)18(12-23)20-10-15-4-2-3-5-16(15)11-22(20)21/h2-9,23-24H,10-13H2,1H3
InChIKeyRKZDLGRDWVDWQR-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.10
Rot. Bonds4

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

[2-(hydroxymethyl)-3-(4-methoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol (PubChem CID 42597686) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-(4-methoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-(4-methoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol
PubChem CID42597686
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name[2-(hydroxymethyl)-3-(4-methoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol
SMILESCOc1ccc(-c2c(CO)c(CO)c3n2Cc2ccccc2C3)cc1
InChIInChI=1S/C21H21NO3/c1-25-17-8-6-14(7-9-17)21-19(13-24)18(12-23)20-10-15-4-2-3-5-16(15)11-22(20)21/h2-9,23-24H,10-13H2,1H3
InChIKeyRKZDLGRDWVDWQR-UHFFFAOYSA-N
XLogP3.10
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-(4-methoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol?
The IUPAC name of [2-(hydroxymethyl)-3-(4-methoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol (CID 42597686) is [2-(hydroxymethyl)-3-(4-methoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol.
What is the SMILES notation for [2-(hydroxymethyl)-3-(4-methoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol?
The canonical SMILES for [2-(hydroxymethyl)-3-(4-methoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol is COc1ccc(-c2c(CO)c(CO)c3n2Cc2ccccc2C3)cc1.
What is the InChIKey of [2-(hydroxymethyl)-3-(4-methoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol?
The InChIKey is RKZDLGRDWVDWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-25-17-8-6-14(7-9-17)21-19(13-24)18(12-23)20-10-15-4-2-3-5-16(15)11-22(20)21/h2-9,23-24H,10-13H2,1H3.
What are the key properties of [2-(hydroxymethyl)-3-(4-methoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol?
[2-(hydroxymethyl)-3-(4-methoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol has a molecular weight of 335.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-(4-methoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol is sourced from PubChem (CID 42597686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).