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

C41H46N4O4 — CID 162894472

IUPAC1-[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
SMILESCCCCCC(O)CC(=O)CCc1ccc(O)c(OCn2cc3[nH]cc(C45CCCC4c4cccc6c4-c4c(cccc45)C(N)N6)c3c2)c1
InChIInChI=1S/C41H46N4O4/c1-2-3-4-8-26(46)20-27(47)16-14-25-15-17-36(48)37(19-25)49-24-45-22-30-33(21-43-35(30)23-45)41-18-7-12-31(41)28-9-6-13-34-39(28)38-29(40(42)44-34)10-5-11-32(38)41/h5-6,9-11,13,15,17,19,21-23,26,31,40,43-44,46,48H,2-4,7-8,12,14,16,18,20,24,42H2,1H3
InChIKeyKRDRTPZAFQSCMF-UHFFFAOYSA-N
MW658.84 g/mol
LogP8.16
Rot. Bonds13

About 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

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 (PubChem CID 162894472) has the molecular formula C41H46N4O4 and a molecular weight of 658.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID162894472
Molecular FormulaC41H46N4O4
Molecular Weight658.84 g/mol
Exact Mass658.35
IUPAC Name1-[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
SMILESCCCCCC(O)CC(=O)CCc1ccc(O)c(OCn2cc3[nH]cc(C45CCCC4c4cccc6c4-c4c(cccc45)C(N)N6)c3c2)c1
InChIInChI=1S/C41H46N4O4/c1-2-3-4-8-26(46)20-27(47)16-14-25-15-17-36(48)37(19-25)49-24-45-22-30-33(21-43-35(30)23-45)41-18-7-12-31(41)28-9-6-13-34-39(28)38-29(40(42)44-34)10-5-11-32(38)41/h5-6,9-11,13,15,17,19,21-23,26,31,40,43-44,46,48H,2-4,7-8,12,14,16,18,20,24,42H2,1H3
InChIKeyKRDRTPZAFQSCMF-UHFFFAOYSA-N
XLogP8.16
TPSA125.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.84
LogP ≤ 58.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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),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
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
(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
(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
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
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
(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-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one
CID 14551432
(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
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)-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)-5-hydroxy-1-[4-hydroxy-3-(3-phenylpropoxy)phenyl]octan-3-one
CID 163100079

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC(O)CC(=O)CCc1ccc(O)c(OCn2cc3[nH]cc(C45CCCC4c4cccc6c4-c4c(cccc45)C(N)N6)c3c2)c1.
What is the InChIKey of 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?
The InChIKey is KRDRTPZAFQSCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N4O4/c1-2-3-4-8-26(46)20-27(47)16-14-25-15-17-36(48)37(19-25)49-24-45-22-30-33(21-43-35(30)23-45)41-18-7-12-31(41)28-9-6-13-34-39(28)38-29(40(42)44-34)10-5-11-32(38)41/h5-6,9-11,13,15,17,19,21-23,26,31,40,43-44,46,48H,2-4,7-8,12,14,16,18,20,24,42H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 658.84 g/mol, XLogP of 8.16, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162894472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).