15-methoxy-7-[[4-[(15-methoxy-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-7-yl)methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene;hydrobromide

C36H55BrN8O2 — CID 45261877

IUPAC15-methoxy-7-[[4-[(15-methoxy-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-7-yl)methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene;hydrobromide
SMILESBr.COc1cc2nc(c1)CNCCCN(Cc1ccc(CN3CCCNCc4cc(OC)cc(n4)CNCCC3)cc1)CCCNC2
InChIInChI=1S/C36H54N8O2.BrH/c1-45-35-19-31-23-37-11-3-15-43(16-4-12-38-24-32(20-35)41-31)27-29-7-9-30(10-8-29)28-44-17-5-13-39-25-33-21-36(46-2)22-34(42-33)26-40-14-6-18-44;/h7-10,19-22,37-40H,3-6,11-18,23-28H2,1-2H3;1H
InChIKeyBNJAYBJFFLVWHQ-UHFFFAOYSA-N
MW711.79 g/mol
LogP4.02
Rot. Bonds6

About 15-methoxy-7-[[4-[(15-methoxy-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-7-yl)methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene;hydrobromide

15-methoxy-7-[[4-[(15-methoxy-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-7-yl)methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene;hydrobromide (PubChem CID 45261877) has the molecular formula C36H55BrN8O2 and a molecular weight of 711.79 g/mol. Its IUPAC name is 15-methoxy-7-[[4-[(15-methoxy-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-7-yl)methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene;hydrobromide.

Molecular Properties

Compound Name15-methoxy-7-[[4-[(15-methoxy-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-7-yl)methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene;hydrobromide
PubChem CID45261877
Molecular FormulaC36H55BrN8O2
Molecular Weight711.79 g/mol
Exact Mass710.36
IUPAC Name15-methoxy-7-[[4-[(15-methoxy-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-7-yl)methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene;hydrobromide
SMILESBr.COc1cc2nc(c1)CNCCCN(Cc1ccc(CN3CCCNCc4cc(OC)cc(n4)CNCCC3)cc1)CCCNC2
InChIInChI=1S/C36H54N8O2.BrH/c1-45-35-19-31-23-37-11-3-15-43(16-4-12-38-24-32(20-35)41-31)27-29-7-9-30(10-8-29)28-44-17-5-13-39-25-33-21-36(46-2)22-34(42-33)26-40-14-6-18-44;/h7-10,19-22,37-40H,3-6,11-18,23-28H2,1-2H3;1H
InChIKeyBNJAYBJFFLVWHQ-UHFFFAOYSA-N
XLogP4.02
TPSA98.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.79
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 15-methoxy-7-[[4-[(15-methoxy-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-7-yl)methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-methoxy-7-[[4-[(15-methoxy-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-7-yl)methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene;hydrobromide?
The IUPAC name of 15-methoxy-7-[[4-[(15-methoxy-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-7-yl)methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene;hydrobromide (CID 45261877) is 15-methoxy-7-[[4-[(15-methoxy-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-7-yl)methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene;hydrobromide.
What is the SMILES notation for 15-methoxy-7-[[4-[(15-methoxy-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-7-yl)methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene;hydrobromide?
The canonical SMILES for 15-methoxy-7-[[4-[(15-methoxy-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-7-yl)methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene;hydrobromide is Br.COc1cc2nc(c1)CNCCCN(Cc1ccc(CN3CCCNCc4cc(OC)cc(n4)CNCCC3)cc1)CCCNC2.
What is the InChIKey of 15-methoxy-7-[[4-[(15-methoxy-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-7-yl)methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene;hydrobromide?
The InChIKey is BNJAYBJFFLVWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N8O2.BrH/c1-45-35-19-31-23-37-11-3-15-43(16-4-12-38-24-32(20-35)41-31)27-29-7-9-30(10-8-29)28-44-17-5-13-39-25-33-21-36(46-2)22-34(42-33)26-40-14-6-18-44;/h7-10,19-22,37-40H,3-6,11-18,23-28H2,1-2H3;1H.
What are the key properties of 15-methoxy-7-[[4-[(15-methoxy-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-7-yl)methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene;hydrobromide?
15-methoxy-7-[[4-[(15-methoxy-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-7-yl)methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene;hydrobromide has a molecular weight of 711.79 g/mol, XLogP of 4.02, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methoxy-7-[[4-[(15-methoxy-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-7-yl)methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene;hydrobromide is sourced from PubChem (CID 45261877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).