1-[3-[[3-[[5-[amino-(2-phenylethylamino)methyl]-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one

C40H50N4O5 — CID 162828698

IUPAC1-[3-[[3-[[5-[amino-(2-phenylethylamino)methyl]-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
SMILESCCCCCC(O)CC(=O)CCc1ccc(O)c(OCn2cc3[nH]cc(Cc4cc(C(N)NCCc5ccccc5)ccc4CO)c3c2)c1
InChIInChI=1S/C40H50N4O5/c1-2-3-5-10-34(46)22-35(47)15-11-29-12-16-38(48)39(19-29)49-27-44-24-36-33(23-43-37(36)25-44)21-32-20-30(13-14-31(32)26-45)40(41)42-18-17-28-8-6-4-7-9-28/h4,6-9,12-14,16,19-20,23-25,34,40,42-43,45-46,48H,2-3,5,10-11,15,17-18,21-22,26-27,41H2,1H3
InChIKeyKNXGPNFKHGVEHR-UHFFFAOYSA-N
MW666.86 g/mol
LogP6.42
Rot. Bonds20

About 1-[3-[[3-[[5-[amino-(2-phenylethylamino)methyl]-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one

1-[3-[[3-[[5-[amino-(2-phenylethylamino)methyl]-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one (PubChem CID 162828698) has the molecular formula C40H50N4O5 and a molecular weight of 666.86 g/mol. Its IUPAC name is 1-[3-[[3-[[5-[amino-(2-phenylethylamino)methyl]-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one.

Molecular Properties

Compound Name1-[3-[[3-[[5-[amino-(2-phenylethylamino)methyl]-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
PubChem CID162828698
Molecular FormulaC40H50N4O5
Molecular Weight666.86 g/mol
Exact Mass666.38
IUPAC Name1-[3-[[3-[[5-[amino-(2-phenylethylamino)methyl]-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
SMILESCCCCCC(O)CC(=O)CCc1ccc(O)c(OCn2cc3[nH]cc(Cc4cc(C(N)NCCc5ccccc5)ccc4CO)c3c2)c1
InChIInChI=1S/C40H50N4O5/c1-2-3-5-10-34(46)22-35(47)15-11-29-12-16-38(48)39(19-29)49-27-44-24-36-33(23-43-37(36)25-44)21-32-20-30(13-14-31(32)26-45)40(41)42-18-17-28-8-6-4-7-9-28/h4,6-9,12-14,16,19-20,23-25,34,40,42-43,45-46,48H,2-3,5,10-11,15,17-18,21-22,26-27,41H2,1H3
InChIKeyKNXGPNFKHGVEHR-UHFFFAOYSA-N
XLogP6.42
TPSA145.76 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.86
LogP ≤ 56.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[3-[[3-[[5-[amino-(2-phenylethylamino)methyl]-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one with MolForge

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Related Compounds

(5R)-1-[3-[[(12S,16R)-8-[(R)-amino-(2-phenylethylamino)methyl]-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
CID 162834726
1-[3-[[3-(13-amino-12-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),7(19),8,10,14(18),15-hexaen-2-yl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
CID 162894472
1-[3-[[3-(13-amino-12-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),11(19),14(18),15-tetraen-2-yl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
CID 162840822
(5R,7S)-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 162941763
(5R)-5-hydroxy-1-[4-hydroxy-3-(3-phenylpropoxy)phenyl]octan-3-one
CID 163100079
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-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-[21-[amino-(2-phenylethylamino)methyl]-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one
CID 162838076
1-[3-[[3-[[3-[amino-(2-phenylethylamino)methyl]phenyl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 163152589
1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one
CID 14551432
(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)-1-(3,4-dimethoxyphenyl)-5-hydroxy-12-(2-pentylphenyl)dodecan-3-one
CID 162887606

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[[5-[amino-(2-phenylethylamino)methyl]-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The IUPAC name of 1-[3-[[3-[[5-[amino-(2-phenylethylamino)methyl]-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one (CID 162828698) is 1-[3-[[3-[[5-[amino-(2-phenylethylamino)methyl]-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one.
What is the SMILES notation for 1-[3-[[3-[[5-[amino-(2-phenylethylamino)methyl]-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The canonical SMILES for 1-[3-[[3-[[5-[amino-(2-phenylethylamino)methyl]-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one is CCCCCC(O)CC(=O)CCc1ccc(O)c(OCn2cc3[nH]cc(Cc4cc(C(N)NCCc5ccccc5)ccc4CO)c3c2)c1.
What is the InChIKey of 1-[3-[[3-[[5-[amino-(2-phenylethylamino)methyl]-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The InChIKey is KNXGPNFKHGVEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N4O5/c1-2-3-5-10-34(46)22-35(47)15-11-29-12-16-38(48)39(19-29)49-27-44-24-36-33(23-43-37(36)25-44)21-32-20-30(13-14-31(32)26-45)40(41)42-18-17-28-8-6-4-7-9-28/h4,6-9,12-14,16,19-20,23-25,34,40,42-43,45-46,48H,2-3,5,10-11,15,17-18,21-22,26-27,41H2,1H3.
What are the key properties of 1-[3-[[3-[[5-[amino-(2-phenylethylamino)methyl]-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
1-[3-[[3-[[5-[amino-(2-phenylethylamino)methyl]-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one has a molecular weight of 666.86 g/mol, XLogP of 6.42, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-[[5-[amino-(2-phenylethylamino)methyl]-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one is sourced from PubChem (CID 162828698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).