5-hydroxy-1-[4-hydroxy-3-[[3-(3-methoxypropyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]phenyl]decan-3-one

C27H38N2O5 — CID 163175349

IUPAC5-hydroxy-1-[4-hydroxy-3-[[3-(3-methoxypropyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]phenyl]decan-3-one
SMILESCCCCCC(O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC(CCCOC)=C3C2)c1
InChIInChI=1S/C27H38N2O5/c1-3-4-5-8-22(30)15-23(31)11-9-20-10-12-26(32)27(14-20)34-19-29-17-24-21(7-6-13-33-2)16-28-25(24)18-29/h10,12,14,16,18,22,30,32H,3-9,11,13,15,17,19H2,1-2H3
InChIKeyXALNRWYALIBVNK-UHFFFAOYSA-N
MW470.61 g/mol
LogP4.53
Rot. Bonds16

About 5-hydroxy-1-[4-hydroxy-3-[[3-(3-methoxypropyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]phenyl]decan-3-one

5-hydroxy-1-[4-hydroxy-3-[[3-(3-methoxypropyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]phenyl]decan-3-one (PubChem CID 163175349) has the molecular formula C27H38N2O5 and a molecular weight of 470.61 g/mol. Its IUPAC name is 5-hydroxy-1-[4-hydroxy-3-[[3-(3-methoxypropyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]phenyl]decan-3-one.

Molecular Properties

Compound Name5-hydroxy-1-[4-hydroxy-3-[[3-(3-methoxypropyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]phenyl]decan-3-one
PubChem CID163175349
Molecular FormulaC27H38N2O5
Molecular Weight470.61 g/mol
Exact Mass470.28
IUPAC Name5-hydroxy-1-[4-hydroxy-3-[[3-(3-methoxypropyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]phenyl]decan-3-one
SMILESCCCCCC(O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC(CCCOC)=C3C2)c1
InChIInChI=1S/C27H38N2O5/c1-3-4-5-8-22(30)15-23(31)11-9-20-10-12-26(32)27(14-20)34-19-29-17-24-21(7-6-13-33-2)16-28-25(24)18-29/h10,12,14,16,18,22,30,32H,3-9,11,13,15,17,19H2,1-2H3
InChIKeyXALNRWYALIBVNK-UHFFFAOYSA-N
XLogP4.53
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
CID 167592723
1-[3-[[3-(13-amino-12-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),11,14(18),15-tetraen-2-yl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
CID 163170160
5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]-8-(1-methylcyclopentyl)octan-3-one
CID 163135678
(5R)-5-hydroxy-1-[4-hydroxy-3-(3-phenylpropoxy)phenyl]octan-3-one
CID 163100079
1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one
CID 14551432
9-cyclohexyl-5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]nonan-3-one
CID 163128363
ethanol;5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)decan-3-one
CID 175608112
1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one
CID 86067818
(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287
(5R)-5-hydroxy-1-[4-hydroxy-3-[[3-(2-phenylethyl)-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]phenyl]decan-3-one
CID 163182042
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
(5R)-1-[3-[[3-[(2S,6R,12S)-12-amino-11-azapentacyclo[8.6.2.02,6.07,18.013,17]octadeca-1(16),7(18),9,13(17),14-pentaen-2-yl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
CID 163119841

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-[4-hydroxy-3-[[3-(3-methoxypropyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]phenyl]decan-3-one?
The IUPAC name of 5-hydroxy-1-[4-hydroxy-3-[[3-(3-methoxypropyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]phenyl]decan-3-one (CID 163175349) is 5-hydroxy-1-[4-hydroxy-3-[[3-(3-methoxypropyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]phenyl]decan-3-one.
What is the SMILES notation for 5-hydroxy-1-[4-hydroxy-3-[[3-(3-methoxypropyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]phenyl]decan-3-one?
The canonical SMILES for 5-hydroxy-1-[4-hydroxy-3-[[3-(3-methoxypropyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]phenyl]decan-3-one is CCCCCC(O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC(CCCOC)=C3C2)c1.
What is the InChIKey of 5-hydroxy-1-[4-hydroxy-3-[[3-(3-methoxypropyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]phenyl]decan-3-one?
The InChIKey is XALNRWYALIBVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O5/c1-3-4-5-8-22(30)15-23(31)11-9-20-10-12-26(32)27(14-20)34-19-29-17-24-21(7-6-13-33-2)16-28-25(24)18-29/h10,12,14,16,18,22,30,32H,3-9,11,13,15,17,19H2,1-2H3.
What are the key properties of 5-hydroxy-1-[4-hydroxy-3-[[3-(3-methoxypropyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]phenyl]decan-3-one?
5-hydroxy-1-[4-hydroxy-3-[[3-(3-methoxypropyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]phenyl]decan-3-one has a molecular weight of 470.61 g/mol, XLogP of 4.53, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-[4-hydroxy-3-[[3-(3-methoxypropyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]phenyl]decan-3-one is sourced from PubChem (CID 163175349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).