(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

C34H44N4O6 — CID 163116599

IUPAC(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
SMILESCCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC(Cc4c(CO)ccc5c4CCN[C@H]5N)=C3C2)c1
InChIInChI=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/t24-,26+,34+/m0/s1
InChIKeyAAQVPCBHNMQALX-DMXFMILNSA-N
MW604.75 g/mol
LogP2.91
Rot. Bonds15

About (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

(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 (PubChem CID 163116599) has the molecular formula C34H44N4O6 and a molecular weight of 604.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163116599
Molecular FormulaC34H44N4O6
Molecular Weight604.75 g/mol
Exact Mass604.33
IUPAC Name(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
SMILESCCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC(Cc4c(CO)ccc5c4CCN[C@H]5N)=C3C2)c1
InChIInChI=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/t24-,26+,34+/m0/s1
InChIKeyAAQVPCBHNMQALX-DMXFMILNSA-N
XLogP2.91
TPSA160.87 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 52.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (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 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

3-(1-Amino-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
CID 162821810
(3R)-3-[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
CID 162821812
3-(1-Amino-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
CID 162872098
(3R)-3-[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(Z,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
CID 162872100
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
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
1-[3-[[3-(4-Amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-10-yl)-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
CID 163117393

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC(Cc4c(CO)ccc5c4CCN[C@H]5N)=C3C2)c1.
What is the InChIKey of (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?
The InChIKey is AAQVPCBHNMQALX-DMXFMILNSA-N. 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/t24-,26+,34+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 604.75 g/mol, XLogP of 2.91, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163116599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).