1-[3-[[3-(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-hydroxydecan-3-one

C38H49N4O4+ — CID 163117393

IUPAC1-[3-[[3-(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-hydroxydecan-3-one
SMILESCCCCCC(O)CC(=O)CCc1ccc(O)c(OC[NH+]2C=C3C(C45CCCC4CC4CNC(N)c6cccc5c64)=CN=C3C2)c1
InChIInChI=1S/C38H48N4O4/c1-2-3-4-8-27(43)18-28(44)13-11-24-12-14-34(45)35(16-24)46-23-42-21-30-32(20-40-33(30)22-42)38-15-6-7-26(38)17-25-19-41-37(39)29-9-5-10-31(38)36(25)29/h5,9-10,12,14,16,20-21,25-27,37,41,43,45H,2-4,6-8,11,13,15,17-19,22-23,39H2,1H3/p+1
InChIKeyAHMMLAHHPMALNF-UHFFFAOYSA-O
MW625.83 g/mol
LogP4.47
Rot. Bonds13

About 1-[3-[[3-(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-hydroxydecan-3-one

1-[3-[[3-(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-hydroxydecan-3-one (PubChem CID 163117393) has the molecular formula C38H49N4O4+ and a molecular weight of 625.83 g/mol. Its IUPAC name is 1-[3-[[3-(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-hydroxydecan-3-one.

Molecular Properties

Compound Name1-[3-[[3-(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-hydroxydecan-3-one
PubChem CID163117393
Molecular FormulaC38H49N4O4+
Molecular Weight625.83 g/mol
Exact Mass625.37
IUPAC Name1-[3-[[3-(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-hydroxydecan-3-one
SMILESCCCCCC(O)CC(=O)CCc1ccc(O)c(OC[NH+]2C=C3C(C45CCCC4CC4CNC(N)c6cccc5c64)=CN=C3C2)c1
InChIInChI=1S/C38H48N4O4/c1-2-3-4-8-27(43)18-28(44)13-11-24-12-14-34(45)35(16-24)46-23-42-21-30-32(20-40-33(30)22-42)38-15-6-7-26(38)17-25-19-41-37(39)29-9-5-10-31(38)36(25)29/h5,9-10,12,14,16,20-21,25-27,37,41,43,45H,2-4,6-8,11,13,15,17-19,22-23,39H2,1H3/p+1
InChIKeyAHMMLAHHPMALNF-UHFFFAOYSA-O
XLogP4.47
TPSA121.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.83
LogP ≤ 54.47
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-(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-hydroxydecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(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-hydroxydecan-3-one?
The IUPAC name of 1-[3-[[3-(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-hydroxydecan-3-one (CID 163117393) is 1-[3-[[3-(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-hydroxydecan-3-one.
What is the SMILES notation for 1-[3-[[3-(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-hydroxydecan-3-one?
The canonical SMILES for 1-[3-[[3-(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-hydroxydecan-3-one is CCCCCC(O)CC(=O)CCc1ccc(O)c(OC[NH+]2C=C3C(C45CCCC4CC4CNC(N)c6cccc5c64)=CN=C3C2)c1.
What is the InChIKey of 1-[3-[[3-(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-hydroxydecan-3-one?
The InChIKey is AHMMLAHHPMALNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H48N4O4/c1-2-3-4-8-27(43)18-28(44)13-11-24-12-14-34(45)35(16-24)46-23-42-21-30-32(20-40-33(30)22-42)38-15-6-7-26(38)17-25-19-41-37(39)29-9-5-10-31(38)36(25)29/h5,9-10,12,14,16,20-21,25-27,37,41,43,45H,2-4,6-8,11,13,15,17-19,22-23,39H2,1H3/p+1.
What are the key properties of 1-[3-[[3-(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-hydroxydecan-3-one?
1-[3-[[3-(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-hydroxydecan-3-one has a molecular weight of 625.83 g/mol, XLogP of 4.47, 13 rotatable bonds, 5 hydrogen bond donors, and 7 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-5(16),6,8-trien-10-yl)-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one is sourced from PubChem (CID 163117393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).