2-[3-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxy]propyl]isoindole-1,3-dione

C32H22BrN3O4 — CID 19364892

IUPAC2-[3-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxy]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCOc1cc2c(=O)c(Cc3cccnc3)cn3c4cc(Br)ccc4c(c1)c23
InChIInChI=1S/C32H22BrN3O4/c33-21-8-9-23-26-15-22(40-12-4-11-35-31(38)24-6-1-2-7-25(24)32(35)39)16-27-29(26)36(28(23)14-21)18-20(30(27)37)13-19-5-3-10-34-17-19/h1-3,5-10,14-18H,4,11-13H2
InChIKeyYAPPMTMXMHJWFN-UHFFFAOYSA-N
MW592.45 g/mol
LogP5.86
Rot. Bonds7

About 2-[3-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxy]propyl]isoindole-1,3-dione

2-[3-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxy]propyl]isoindole-1,3-dione (PubChem CID 19364892) has the molecular formula C32H22BrN3O4 and a molecular weight of 592.45 g/mol. Its IUPAC name is 2-[3-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxy]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxy]propyl]isoindole-1,3-dione
PubChem CID19364892
Molecular FormulaC32H22BrN3O4
Molecular Weight592.45 g/mol
Exact Mass591.08
IUPAC Name2-[3-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxy]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCOc1cc2c(=O)c(Cc3cccnc3)cn3c4cc(Br)ccc4c(c1)c23
InChIInChI=1S/C32H22BrN3O4/c33-21-8-9-23-26-15-22(40-12-4-11-35-31(38)24-6-1-2-7-25(24)32(35)39)16-27-29(26)36(28(23)14-21)18-20(30(27)37)13-19-5-3-10-34-17-19/h1-3,5-10,14-18H,4,11-13H2
InChIKeyYAPPMTMXMHJWFN-UHFFFAOYSA-N
XLogP5.86
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.45
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxy]propyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxy]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxy]propyl]isoindole-1,3-dione (CID 19364892) is 2-[3-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxy]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxy]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxy]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCOc1cc2c(=O)c(Cc3cccnc3)cn3c4cc(Br)ccc4c(c1)c23.
What is the InChIKey of 2-[3-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxy]propyl]isoindole-1,3-dione?
The InChIKey is YAPPMTMXMHJWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BrN3O4/c33-21-8-9-23-26-15-22(40-12-4-11-35-31(38)24-6-1-2-7-25(24)32(35)39)16-27-29(26)36(28(23)14-21)18-20(30(27)37)13-19-5-3-10-34-17-19/h1-3,5-10,14-18H,4,11-13H2.
What are the key properties of 2-[3-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxy]propyl]isoindole-1,3-dione?
2-[3-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxy]propyl]isoindole-1,3-dione has a molecular weight of 592.45 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxy]propyl]isoindole-1,3-dione is sourced from PubChem (CID 19364892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).