1-[3-[[3-[[1-amino-6-(hydroxymethyl)-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

C34H43N4O6+ — CID 163119184

IUPAC1-[3-[[3-[[1-amino-6-(hydroxymethyl)-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
SMILESCCCC(O)CC(O)CC(=O)CCc1ccc(O)c(OC[NH+]2C=C3C(Cc4c(CO)ccc5c4C=CNC5N)=CN=C3C2)c1
InChIInChI=1S/C34H42N4O6/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/h5-6,8-12,16-17,24,26,34,36,39-40,42-43H,2-4,7,13-15,18-20,35H2,1H3/p+1
InChIKeyAXFQNMKNNVHYQS-UHFFFAOYSA-O
MW603.74 g/mol
LogP1.92
Rot. Bonds15

About 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-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-6-(hydroxymethyl)-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 163119184) has the molecular formula C34H43N4O6+ and a molecular weight of 603.74 g/mol. Its IUPAC name is 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-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 Name1-[3-[[3-[[1-amino-6-(hydroxymethyl)-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 CID163119184
Molecular FormulaC34H43N4O6+
Molecular Weight603.74 g/mol
Exact Mass603.32
IUPAC Name1-[3-[[3-[[1-amino-6-(hydroxymethyl)-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
SMILESCCCC(O)CC(O)CC(=O)CCc1ccc(O)c(OC[NH+]2C=C3C(Cc4c(CO)ccc5c4C=CNC5N)=CN=C3C2)c1
InChIInChI=1S/C34H42N4O6/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/h5-6,8-12,16-17,24,26,34,36,39-40,42-43H,2-4,7,13-15,18-20,35H2,1H3/p+1
InChIKeyAXFQNMKNNVHYQS-UHFFFAOYSA-O
XLogP1.92
TPSA162.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.74
LogP ≤ 51.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-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 with MolForge

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

Launch Full Analysis

Related Compounds

19-Amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate
CID 162994608
(12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate
CID 162994610
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
1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 163116597
(5R,7S)-1-[3-[[3-[[(1R)-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 163116598
(5R,7S)-1-[3-[[3-[[(1R)-1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 163116599
1-Hydroxy-5-[4-hydroxy-3-[[4-(3-methylbutyl)-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl]methoxy]phenyl]-1-(4-methylcyclohex-2-en-1-yl)pentan-3-one
CID 163116748
(1S)-1-hydroxy-5-[4-hydroxy-3-[[4-(3-methylbutyl)-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl]methoxy]phenyl]-1-[(1S,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one
CID 163116750
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
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
(5R)-1-[3-[[3-[[(1R)-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 163116758
(5R)-1-[3-[[3-[[(1R)-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 163116759

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-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-6-(hydroxymethyl)-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 163119184) is 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-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-6-(hydroxymethyl)-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-6-(hydroxymethyl)-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(Cc4c(CO)ccc5c4C=CNC5N)=CN=C3C2)c1.
What is the InChIKey of 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-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 AXFQNMKNNVHYQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H42N4O6/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/h5-6,8-12,16-17,24,26,34,36,39-40,42-43H,2-4,7,13-15,18-20,35H2,1H3/p+1.
What are the key properties of 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-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-6-(hydroxymethyl)-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 603.74 g/mol, XLogP of 1.92, 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-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 163119184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).