9-cyclohexyl-5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]nonan-3-one

C28H38N2O4 — CID 163128363

IUPAC9-cyclohexyl-5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]nonan-3-one
SMILESO=C(CCc1ccc(O)c(OCN2C=C3C=CN=C3C2)c1)CC(O)CCCCC1CCCCC1
InChIInChI=1S/C28H38N2O4/c31-24(9-5-4-8-21-6-2-1-3-7-21)17-25(32)12-10-22-11-13-27(33)28(16-22)34-20-30-18-23-14-15-29-26(23)19-30/h11,13-16,18,21,24,31,33H,1-10,12,17,19-20H2
InChIKeyFDWYKSLGKGIFTA-UHFFFAOYSA-N
MW466.62 g/mol
LogP5.29
Rot. Bonds13

About 9-cyclohexyl-5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]nonan-3-one

9-cyclohexyl-5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]nonan-3-one (PubChem CID 163128363) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is 9-cyclohexyl-5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]nonan-3-one.

Molecular Properties

Compound Name9-cyclohexyl-5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]nonan-3-one
PubChem CID163128363
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name9-cyclohexyl-5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]nonan-3-one
SMILESO=C(CCc1ccc(O)c(OCN2C=C3C=CN=C3C2)c1)CC(O)CCCCC1CCCCC1
InChIInChI=1S/C28H38N2O4/c31-24(9-5-4-8-21-6-2-1-3-7-21)17-25(32)12-10-22-11-13-27(33)28(16-22)34-20-30-18-23-14-15-29-26(23)19-30/h11,13-16,18,21,24,31,33H,1-10,12,17,19-20H2
InChIKeyFDWYKSLGKGIFTA-UHFFFAOYSA-N
XLogP5.29
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]-8-(1-methylcyclopentyl)octan-3-one
CID 163135678
5-hydroxy-1-[4-hydroxy-3-[[3-(3-methoxypropyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]phenyl]decan-3-one
CID 163175349
(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
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
(5R,7S)-5,7-dihydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-6H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]decan-3-one
CID 163165614
1-[3-[[3-[[5-(diaminomethyl)-2-(hydroxymethyl)phenyl]methyl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 163143374
(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-[[3-[amino-(2-phenylethylamino)methyl]phenyl]methyl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 163133148
9-cyclohexyl-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxynonan-3-one
CID 163158406
(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
(5R)-5-hydroxy-1-[4-hydroxy-3-(3-phenylpropoxy)phenyl]octan-3-one
CID 163100079
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

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]nonan-3-one?
The IUPAC name of 9-cyclohexyl-5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]nonan-3-one (CID 163128363) is 9-cyclohexyl-5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]nonan-3-one.
What is the SMILES notation for 9-cyclohexyl-5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]nonan-3-one?
The canonical SMILES for 9-cyclohexyl-5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]nonan-3-one is O=C(CCc1ccc(O)c(OCN2C=C3C=CN=C3C2)c1)CC(O)CCCCC1CCCCC1.
What is the InChIKey of 9-cyclohexyl-5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]nonan-3-one?
The InChIKey is FDWYKSLGKGIFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4/c31-24(9-5-4-8-21-6-2-1-3-7-21)17-25(32)12-10-22-11-13-27(33)28(16-22)34-20-30-18-23-14-15-29-26(23)19-30/h11,13-16,18,21,24,31,33H,1-10,12,17,19-20H2.
What are the key properties of 9-cyclohexyl-5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]nonan-3-one?
9-cyclohexyl-5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]nonan-3-one has a molecular weight of 466.62 g/mol, XLogP of 5.29, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]nonan-3-one is sourced from PubChem (CID 163128363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).