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

C34H42N4O5 — CID 163116757

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

1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one (PubChem CID 163116757) has the molecular formula C34H42N4O5 and a molecular weight of 586.73 g/mol. Its IUPAC name is 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one.

Molecular Properties

• Compound Name: 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
• PubChem CID: 163116757
• Molecular Formula: C34H42N4O5
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.32
• IUPAC Name: 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
• SMILES: CCCCCC(O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC(Cc4c(CO)ccc5c4CC=NC5N)=C3C2)c1
• InChI: 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
• InChIKey: ABWWYTGAHDVFIU-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 140.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-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]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one (CID 163116757) is 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-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]-4H-pyrrolo[3,4-b]pyrrol-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]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one is CCCCCC(O)CC(=O)CCc1ccc(O)c(OCN2C=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]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?

The InChIKey is ABWWYTGAHDVFIU-UHFFFAOYSA-N. 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.

What are the key properties of 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?

1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one has a molecular weight of 586.73 g/mol, XLogP of 4.42, 15 rotatable bonds, 4 hydrogen bond donors, and 9 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]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one is sourced from PubChem (CID 163116757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).