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

C33H41N4O5+ — CID 163148621

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

1-[3-[[3-[(1-amino-1,2-dihydroisoquinolin-5-yl)methyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one (PubChem CID 163148621) has the molecular formula C33H41N4O5+ and a molecular weight of 573.71 g/mol. Its IUPAC name is 1-[3-[[3-[(1-amino-1,2-dihydroisoquinolin-5-yl)methyl]-5,6-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-1,2-dihydroisoquinolin-5-yl)methyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
• PubChem CID: 163148621
• Molecular Formula: C33H41N4O5+
• Molecular Weight: 573.71 g/mol
• Exact Mass: 573.31
• IUPAC Name: 1-[3-[[3-[(1-amino-1,2-dihydroisoquinolin-5-yl)methyl]-5,6-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=C3C(Cc4cccc5c4C=CNC5N)=CN=C3C2)c1
• InChI: InChI=1S/C33H40N4O5/c1-2-4-24(38)15-26(40)16-25(39)9-7-21-8-10-31(41)32(13-21)42-20-37-18-29-23(17-36-30(29)19-37)14-22-5-3-6-28-27(22)11-12-35-33(28)34/h3,5-6,8,10-13,17-18,24,26,33,35,38,40-41H,2,4,7,9,14-16,19-20,34H2,1H3/p+1
• InChIKey: MMYOQIGNZDTBSG-UHFFFAOYSA-O
• XLogP: 2.43
• TPSA: 141.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.71
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[(1-amino-1,2-dihydroisoquinolin-5-yl)methyl]-5,6-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-1,2-dihydroisoquinolin-5-yl)methyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one (CID 163148621) is 1-[3-[[3-[(1-amino-1,2-dihydroisoquinolin-5-yl)methyl]-5,6-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-1,2-dihydroisoquinolin-5-yl)methyl]-5,6-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-1,2-dihydroisoquinolin-5-yl)methyl]-5,6-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=C3C(Cc4cccc5c4C=CNC5N)=CN=C3C2)c1.

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

The InChIKey is MMYOQIGNZDTBSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H40N4O5/c1-2-4-24(38)15-26(40)16-25(39)9-7-21-8-10-31(41)32(13-21)42-20-37-18-29-23(17-36-30(29)19-37)14-22-5-3-6-28-27(22)11-12-35-33(28)34/h3,5-6,8,10-13,17-18,24,26,33,35,38,40-41H,2,4,7,9,14-16,19-20,34H2,1H3/p+1.

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

1-[3-[[3-[(1-amino-1,2-dihydroisoquinolin-5-yl)methyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one has a molecular weight of 573.71 g/mol, XLogP of 2.43, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[3-[(1-amino-1,2-dihydroisoquinolin-5-yl)methyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one is sourced from PubChem (CID 163148621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).