5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]-8-(1-methylcyclopentyl)octan-3-one

C27H36N2O4 — CID 163135678

IUPAC5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]-8-(1-methylcyclopentyl)octan-3-one
SMILESCC1(CCCC(O)CC(=O)CCc2ccc(O)c(OCN3C=C4C=CN=C4C3)c2)CCCC1
InChIInChI=1S/C27H36N2O4/c1-27(11-2-3-12-27)13-4-5-22(30)16-23(31)8-6-20-7-9-25(32)26(15-20)33-19-29-17-21-10-14-28-24(21)18-29/h7,9-10,14-15,17,22,30,32H,2-6,8,11-13,16,18-19H2,1H3
InChIKeyHVTBOPNAXYBUHU-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.90
Rot. Bonds12

About 5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]-8-(1-methylcyclopentyl)octan-3-one

5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]-8-(1-methylcyclopentyl)octan-3-one (PubChem CID 163135678) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]-8-(1-methylcyclopentyl)octan-3-one.

Molecular Properties

Compound Name5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]-8-(1-methylcyclopentyl)octan-3-one
PubChem CID163135678
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]-8-(1-methylcyclopentyl)octan-3-one
SMILESCC1(CCCC(O)CC(=O)CCc2ccc(O)c(OCN3C=C4C=CN=C4C3)c2)CCCC1
InChIInChI=1S/C27H36N2O4/c1-27(11-2-3-12-27)13-4-5-22(30)16-23(31)8-6-20-7-9-25(32)26(15-20)33-19-29-17-21-10-14-28-24(21)18-29/h7,9-10,14-15,17,22,30,32H,2-6,8,11-13,16,18-19H2,1H3
InChIKeyHVTBOPNAXYBUHU-UHFFFAOYSA-N
XLogP4.90
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

9-cyclohexyl-5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]nonan-3-one
CID 163128363
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,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
(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)-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-[[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)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
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
(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-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
(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

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]-8-(1-methylcyclopentyl)octan-3-one?
The IUPAC name of 5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]-8-(1-methylcyclopentyl)octan-3-one (CID 163135678) is 5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]-8-(1-methylcyclopentyl)octan-3-one.
What is the SMILES notation for 5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]-8-(1-methylcyclopentyl)octan-3-one?
The canonical SMILES for 5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]-8-(1-methylcyclopentyl)octan-3-one is CC1(CCCC(O)CC(=O)CCc2ccc(O)c(OCN3C=C4C=CN=C4C3)c2)CCCC1.
What is the InChIKey of 5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]-8-(1-methylcyclopentyl)octan-3-one?
The InChIKey is HVTBOPNAXYBUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-27(11-2-3-12-27)13-4-5-22(30)16-23(31)8-6-20-7-9-25(32)26(15-20)33-19-29-17-21-10-14-28-24(21)18-29/h7,9-10,14-15,17,22,30,32H,2-6,8,11-13,16,18-19H2,1H3.
What are the key properties of 5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]-8-(1-methylcyclopentyl)octan-3-one?
5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]-8-(1-methylcyclopentyl)octan-3-one has a molecular weight of 452.60 g/mol, XLogP of 4.90, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]-8-(1-methylcyclopentyl)octan-3-one is sourced from PubChem (CID 163135678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).