17-[2-[2-[2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methylamino]ethoxy]ethoxy]ethoxy]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one

C33H32N6O6 — CID 155549411

IUPAC17-[2-[2-[2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methylamino]ethoxy]ethoxy]ethoxy]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one
SMILESO=c1c2cc(OCCOCCOCCNCc3c(-c4ccccc4)no[n+]3[O-])ccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIInChI=1S/C33H32N6O6/c40-33-26-20-23(10-11-28(26)36-32-31-25(12-14-38(32)33)24-8-4-5-9-27(24)35-31)44-19-18-43-17-16-42-15-13-34-21-29-30(37-45-39(29)41)22-6-2-1-3-7-22/h1-11,20,34-35H,12-19,21H2
InChIKeyUPYYJQUBVNHXTD-UHFFFAOYSA-N
MW608.66 g/mol
LogP3.59
Rot. Bonds13

About 17-[2-[2-[2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methylamino]ethoxy]ethoxy]ethoxy]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one

17-[2-[2-[2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methylamino]ethoxy]ethoxy]ethoxy]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one (PubChem CID 155549411) has the molecular formula C33H32N6O6 and a molecular weight of 608.66 g/mol. Its IUPAC name is 17-[2-[2-[2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methylamino]ethoxy]ethoxy]ethoxy]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one.

Molecular Properties

Compound Name17-[2-[2-[2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methylamino]ethoxy]ethoxy]ethoxy]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one
PubChem CID155549411
Molecular FormulaC33H32N6O6
Molecular Weight608.66 g/mol
Exact Mass608.24
IUPAC Name17-[2-[2-[2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methylamino]ethoxy]ethoxy]ethoxy]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one
SMILESO=c1c2cc(OCCOCCOCCNCc3c(-c4ccccc4)no[n+]3[O-])ccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIInChI=1S/C33H32N6O6/c40-33-26-20-23(10-11-28(26)36-32-31-25(12-14-38(32)33)24-8-4-5-9-27(24)35-31)44-19-18-43-17-16-42-15-13-34-21-29-30(37-45-39(29)41)22-6-2-1-3-7-22/h1-11,20,34-35H,12-19,21H2
InChIKeyUPYYJQUBVNHXTD-UHFFFAOYSA-N
XLogP3.59
TPSA143.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.66
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

Analyze 17-[2-[2-[2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methylamino]ethoxy]ethoxy]ethoxy]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[2-[2-[2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methylamino]ethoxy]ethoxy]ethoxy]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one?
The IUPAC name of 17-[2-[2-[2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methylamino]ethoxy]ethoxy]ethoxy]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one (CID 155549411) is 17-[2-[2-[2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methylamino]ethoxy]ethoxy]ethoxy]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one.
What is the SMILES notation for 17-[2-[2-[2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methylamino]ethoxy]ethoxy]ethoxy]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one?
The canonical SMILES for 17-[2-[2-[2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methylamino]ethoxy]ethoxy]ethoxy]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one is O=c1c2cc(OCCOCCOCCNCc3c(-c4ccccc4)no[n+]3[O-])ccc2nc2n1CCc1c-2[nH]c2ccccc12.
What is the InChIKey of 17-[2-[2-[2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methylamino]ethoxy]ethoxy]ethoxy]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one?
The InChIKey is UPYYJQUBVNHXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O6/c40-33-26-20-23(10-11-28(26)36-32-31-25(12-14-38(32)33)24-8-4-5-9-27(24)35-31)44-19-18-43-17-16-42-15-13-34-21-29-30(37-45-39(29)41)22-6-2-1-3-7-22/h1-11,20,34-35H,12-19,21H2.
What are the key properties of 17-[2-[2-[2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methylamino]ethoxy]ethoxy]ethoxy]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one?
17-[2-[2-[2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methylamino]ethoxy]ethoxy]ethoxy]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one has a molecular weight of 608.66 g/mol, XLogP of 3.59, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[2-[2-[2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methylamino]ethoxy]ethoxy]ethoxy]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one is sourced from PubChem (CID 155549411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).