1-[3-[[3-(4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5(16),6,8-tetraen-10-yl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one

C38H46N4O5 — CID 162827024

IUPAC1-[3-[[3-(4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5(16),6,8-tetraen-10-yl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
SMILESCCCC(O)CC(O)CC(=O)CCc1ccc(O)c(OCn2cc3[nH]cc(C45CCCC4CC4=CNC(N)c6cccc5c64)c3c2)c1
InChIInChI=1S/C38H46N4O5/c1-2-5-26(43)16-28(45)17-27(44)11-9-23-10-12-34(46)35(14-23)47-22-42-20-30-32(19-40-33(30)21-42)38-13-4-6-25(38)15-24-18-41-37(39)29-7-3-8-31(38)36(24)29/h3,7-8,10,12,14,18-21,25-26,28,37,40-41,43,45-46H,2,4-6,9,11,13,15-17,22,39H2,1H3
InChIKeyOCPAPJACBUIJFL-UHFFFAOYSA-N
MW638.81 g/mol
LogP5.91
Rot. Bonds13

About 1-[3-[[3-(4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5(16),6,8-tetraen-10-yl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one

1-[3-[[3-(4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5(16),6,8-tetraen-10-yl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one (PubChem CID 162827024) has the molecular formula C38H46N4O5 and a molecular weight of 638.81 g/mol. Its IUPAC name is 1-[3-[[3-(4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5(16),6,8-tetraen-10-yl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one.

Molecular Properties

Compound Name1-[3-[[3-(4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5(16),6,8-tetraen-10-yl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
PubChem CID162827024
Molecular FormulaC38H46N4O5
Molecular Weight638.81 g/mol
Exact Mass638.35
IUPAC Name1-[3-[[3-(4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5(16),6,8-tetraen-10-yl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
SMILESCCCC(O)CC(O)CC(=O)CCc1ccc(O)c(OCn2cc3[nH]cc(C45CCCC4CC4=CNC(N)c6cccc5c64)c3c2)c1
InChIInChI=1S/C38H46N4O5/c1-2-5-26(43)16-28(45)17-27(44)11-9-23-10-12-34(46)35(14-23)47-22-42-20-30-32(19-40-33(30)21-42)38-13-4-6-25(38)15-24-18-41-37(39)29-7-3-8-31(38)36(24)29/h3,7-8,10,12,14,18-21,25-26,28,37,40-41,43,45-46H,2,4-6,9,11,13,15-17,22,39H2,1H3
InChIKeyOCPAPJACBUIJFL-UHFFFAOYSA-N
XLogP5.91
TPSA145.76 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.81
LogP ≤ 55.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 1-[3-[[3-(4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5(16),6,8-tetraen-10-yl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one with MolForge

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Related Compounds

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,7S)-1-[3-[[3-[(1R,4R,10R,14S)-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]-5,7-dihydroxydecan-3-one
CID 163138410
(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
1-[3-[[3-[(1-amino-1,2-dihydroisoquinolin-5-yl)methyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 163148621
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
(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-(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-phenylpropoxy)phenyl]octan-3-one
CID 163100079
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5(16),6,8-tetraen-10-yl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?
The IUPAC name of 1-[3-[[3-(4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5(16),6,8-tetraen-10-yl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one (CID 162827024) is 1-[3-[[3-(4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5(16),6,8-tetraen-10-yl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one.
What is the SMILES notation for 1-[3-[[3-(4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5(16),6,8-tetraen-10-yl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?
The canonical SMILES for 1-[3-[[3-(4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5(16),6,8-tetraen-10-yl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one is CCCC(O)CC(O)CC(=O)CCc1ccc(O)c(OCn2cc3[nH]cc(C45CCCC4CC4=CNC(N)c6cccc5c64)c3c2)c1.
What is the InChIKey of 1-[3-[[3-(4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5(16),6,8-tetraen-10-yl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?
The InChIKey is OCPAPJACBUIJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O5/c1-2-5-26(43)16-28(45)17-27(44)11-9-23-10-12-34(46)35(14-23)47-22-42-20-30-32(19-40-33(30)21-42)38-13-4-6-25(38)15-24-18-41-37(39)29-7-3-8-31(38)36(24)29/h3,7-8,10,12,14,18-21,25-26,28,37,40-41,43,45-46H,2,4-6,9,11,13,15-17,22,39H2,1H3.
What are the key properties of 1-[3-[[3-(4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5(16),6,8-tetraen-10-yl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?
1-[3-[[3-(4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5(16),6,8-tetraen-10-yl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one has a molecular weight of 638.81 g/mol, XLogP of 5.91, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5(16),6,8-tetraen-10-yl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one is sourced from PubChem (CID 162827024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).