[(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] [4-[2-[4-[[(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate

C61H56N4O6 — CID 88551590

IUPAC[(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] [4-[2-[4-[[(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate
SMILESC/C=C1\C2C=C(C)CC1(/N=C/c1ccccc1)c1ccc(OC(=O)Oc3ccc(C(C)(C)c4ccc(OC(=O)Oc5ccc6c(n5)CC5C=C(C)CC6(/N=C/c6ccccc6)/C5=C/C)cc4)cc3)nc1C2
InChIInChI=1S/C61H56N4O6/c1-7-49-43-31-39(3)35-60(49,62-37-41-15-11-9-12-16-41)51-27-29-55(64-53(51)33-43)70-57(66)68-47-23-19-45(20-24-47)59(5,6)46-21-25-48(26-22-46)69-58(67)71-56-30-28-52-54(65-56)34-44-32-40(4)36-61(52,50(44)8-2)63-38-42-17-13-10-14-18-42/h7-32,37-38,43-44H,33-36H2,1-6H3/b49-7+,50-8+,62-37+,63-38+
InChIKeyAMWMKTAYOIUNJN-ATZDIQHZSA-N
MW941.14 g/mol
LogP13.52
Rot. Bonds10

About [(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] [4-[2-[4-[[(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate

[(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] [4-[2-[4-[[(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate (PubChem CID 88551590) has the molecular formula C61H56N4O6 and a molecular weight of 941.14 g/mol. Its IUPAC name is [(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] [4-[2-[4-[[(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate.

Molecular Properties

Compound Name[(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] [4-[2-[4-[[(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate
PubChem CID88551590
Molecular FormulaC61H56N4O6
Molecular Weight941.14 g/mol
Exact Mass940.42
IUPAC Name[(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] [4-[2-[4-[[(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate
SMILESC/C=C1\C2C=C(C)CC1(/N=C/c1ccccc1)c1ccc(OC(=O)Oc3ccc(C(C)(C)c4ccc(OC(=O)Oc5ccc6c(n5)CC5C=C(C)CC6(/N=C/c6ccccc6)/C5=C/C)cc4)cc3)nc1C2
InChIInChI=1S/C61H56N4O6/c1-7-49-43-31-39(3)35-60(49,62-37-41-15-11-9-12-16-41)51-27-29-55(64-53(51)33-43)70-57(66)68-47-23-19-45(20-24-47)59(5,6)46-21-25-48(26-22-46)69-58(67)71-56-30-28-52-54(65-56)34-44-32-40(4)36-61(52,50(44)8-2)63-38-42-17-13-10-14-18-42/h7-32,37-38,43-44H,33-36H2,1-6H3/b49-7+,50-8+,62-37+,63-38+
InChIKeyAMWMKTAYOIUNJN-ATZDIQHZSA-N
XLogP13.52
TPSA121.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.14
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] [4-[2-[4-[[(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] [4-[2-[4-[[(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate?
The IUPAC name of [(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] [4-[2-[4-[[(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate (CID 88551590) is [(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] [4-[2-[4-[[(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate.
What is the SMILES notation for [(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] [4-[2-[4-[[(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate?
The canonical SMILES for [(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] [4-[2-[4-[[(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate is C/C=C1\C2C=C(C)CC1(/N=C/c1ccccc1)c1ccc(OC(=O)Oc3ccc(C(C)(C)c4ccc(OC(=O)Oc5ccc6c(n5)CC5C=C(C)CC6(/N=C/c6ccccc6)/C5=C/C)cc4)cc3)nc1C2.
What is the InChIKey of [(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] [4-[2-[4-[[(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate?
The InChIKey is AMWMKTAYOIUNJN-ATZDIQHZSA-N. The full InChI is InChI=1S/C61H56N4O6/c1-7-49-43-31-39(3)35-60(49,62-37-41-15-11-9-12-16-41)51-27-29-55(64-53(51)33-43)70-57(66)68-47-23-19-45(20-24-47)59(5,6)46-21-25-48(26-22-46)69-58(67)71-56-30-28-52-54(65-56)34-44-32-40(4)36-61(52,50(44)8-2)63-38-42-17-13-10-14-18-42/h7-32,37-38,43-44H,33-36H2,1-6H3/b49-7+,50-8+,62-37+,63-38+.
What are the key properties of [(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] [4-[2-[4-[[(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate?
[(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] [4-[2-[4-[[(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate has a molecular weight of 941.14 g/mol, XLogP of 13.52, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] [4-[2-[4-[[(13E)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate is sourced from PubChem (CID 88551590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).