1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one

C34H43N4O5+ — CID 163116756

IUPAC1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
SMILESCCCCCC(O)CC(=O)CCc1ccc(O)c(OC[NH+]2C=C3N=CC(Cc4c(CO)ccc5c4CC=NC5N)=C3C2)c1
InChIInChI=1S/C34H42N4O5/c1-2-3-4-5-25(40)16-26(41)9-6-22-7-11-32(42)33(14-22)43-21-38-18-30-24(17-37-31(30)19-38)15-29-23(20-39)8-10-28-27(29)12-13-36-34(28)35/h7-8,10-11,13-14,17,19,25,34,39-40,42H,2-6,9,12,15-16,18,20-21,35H2,1H3/p+1
InChIKeyABWWYTGAHDVFIU-UHFFFAOYSA-O
MW587.74 g/mol
LogP3.00
Rot. Bonds15

About 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one

1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one (PubChem CID 163116756) has the molecular formula C34H43N4O5+ and a molecular weight of 587.74 g/mol. Its IUPAC name is 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one.

Molecular Properties

Compound Name1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
PubChem CID163116756
Molecular FormulaC34H43N4O5+
Molecular Weight587.74 g/mol
Exact Mass587.32
IUPAC Name1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
SMILESCCCCCC(O)CC(=O)CCc1ccc(O)c(OC[NH+]2C=C3N=CC(Cc4c(CO)ccc5c4CC=NC5N)=C3C2)c1
InChIInChI=1S/C34H42N4O5/c1-2-3-4-5-25(40)16-26(41)9-6-22-7-11-32(42)33(14-22)43-21-38-18-30-24(17-37-31(30)19-38)15-29-23(20-39)8-10-28-27(29)12-13-36-34(28)35/h7-8,10-11,13-14,17,19,25,34,39-40,42H,2-6,9,12,15-16,18,20-21,35H2,1H3/p+1
InChIKeyABWWYTGAHDVFIU-UHFFFAOYSA-O
XLogP3.00
TPSA142.17 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.74
LogP ≤ 53.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The IUPAC name of 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one (CID 163116756) is 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one.
What is the SMILES notation for 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The canonical SMILES for 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one is CCCCCC(O)CC(=O)CCc1ccc(O)c(OC[NH+]2C=C3N=CC(Cc4c(CO)ccc5c4CC=NC5N)=C3C2)c1.
What is the InChIKey of 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The InChIKey is ABWWYTGAHDVFIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H42N4O5/c1-2-3-4-5-25(40)16-26(41)9-6-22-7-11-32(42)33(14-22)43-21-38-18-30-24(17-37-31(30)19-38)15-29-23(20-39)8-10-28-27(29)12-13-36-34(28)35/h7-8,10-11,13-14,17,19,25,34,39-40,42H,2-6,9,12,15-16,18,20-21,35H2,1H3/p+1.
What are the key properties of 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one has a molecular weight of 587.74 g/mol, XLogP of 3.00, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one is sourced from PubChem (CID 163116756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).