1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one

C34H45N4O6+ — CID 163116596

About 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one

1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one (PubChem CID 163116596) has the molecular formula C34H45N4O6+ and a molecular weight of 605.76 g/mol. Its IUPAC name is 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one.

Molecular Properties

• Compound Name: 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
• PubChem CID: 163116596
• Molecular Formula: C34H45N4O6+
• Molecular Weight: 605.76 g/mol
• Exact Mass: 605.33
• IUPAC Name: 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
• SMILES: CCCC(O)CC(O)CC(=O)CCc1ccc(O)c(OC[NH+]2C=C3N=CC(Cc4c(CO)ccc5c4CCNC5N)=C3C2)c1
• InChI: InChI=1S/C34H44N4O6/c1-2-3-24(40)14-26(42)15-25(41)7-4-21-5-9-32(43)33(12-21)44-20-38-17-30-23(16-37-31(30)18-38)13-29-22(19-39)6-8-28-27(29)10-11-36-34(28)35/h5-6,8-9,12,16,18,24,26,34,36,39-40,42-43H,2-4,7,10-11,13-15,17,19-20,35H2,1H3/p+1
• InChIKey: AAQVPCBHNMQALX-UHFFFAOYSA-O
• XLogP: 1.49
• TPSA: 162.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.76
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?

The IUPAC name of 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one (CID 163116596) is 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one.

What is the SMILES notation for 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?

The canonical SMILES for 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one is CCCC(O)CC(O)CC(=O)CCc1ccc(O)c(OC[NH+]2C=C3N=CC(Cc4c(CO)ccc5c4CCNC5N)=C3C2)c1.

What is the InChIKey of 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?

The InChIKey is AAQVPCBHNMQALX-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H44N4O6/c1-2-3-24(40)14-26(42)15-25(41)7-4-21-5-9-32(43)33(12-21)44-20-38-17-30-23(16-37-31(30)18-38)13-29-22(19-39)6-8-28-27(29)10-11-36-34(28)35/h5-6,8-9,12,16,18,24,26,34,36,39-40,42-43H,2-4,7,10-11,13-15,17,19-20,35H2,1H3/p+1.

What are the key properties of 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?

1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one has a molecular weight of 605.76 g/mol, XLogP of 1.49, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one is sourced from PubChem (CID 163116596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).