bis[(13Z)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] pentanedioate

C49H48N4O4 — CID 23654819

IUPACbis[(13Z)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] pentanedioate
SMILESC/C=C1/C2C=C(C)CC1(/N=C/c1ccccc1)c1ccc(OC(=O)CCCC(=O)Oc3ccc4c(n3)CC3C=C(C)CC4(/N=C/c4ccccc4)/C3=C\C)nc1C2
InChIInChI=1S/C49H48N4O4/c1-5-38-36-24-32(3)28-48(38,50-30-34-14-9-7-10-15-34)40-20-22-44(52-42(40)26-36)56-46(54)18-13-19-47(55)57-45-23-21-41-43(53-45)27-37-25-33(4)29-49(41,39(37)6-2)51-31-35-16-11-8-12-17-35/h5-12,14-17,20-25,30-31,36-37H,13,18-19,26-29H2,1-4H3/b38-5-,39-6-,50-30+,51-31+
InChIKeyYSDYXLHKZHNBHH-NADQOEPWSA-N
MW756.95 g/mol
LogP9.72
Rot. Bonds10

About bis[(13Z)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] pentanedioate

bis[(13Z)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] pentanedioate (PubChem CID 23654819) has the molecular formula C49H48N4O4 and a molecular weight of 756.95 g/mol. Its IUPAC name is bis[(13Z)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] pentanedioate.

Molecular Properties

Compound Namebis[(13Z)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] pentanedioate
PubChem CID23654819
Molecular FormulaC49H48N4O4
Molecular Weight756.95 g/mol
Exact Mass756.37
IUPAC Namebis[(13Z)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] pentanedioate
SMILESC/C=C1/C2C=C(C)CC1(/N=C/c1ccccc1)c1ccc(OC(=O)CCCC(=O)Oc3ccc4c(n3)CC3C=C(C)CC4(/N=C/c4ccccc4)/C3=C\C)nc1C2
InChIInChI=1S/C49H48N4O4/c1-5-38-36-24-32(3)28-48(38,50-30-34-14-9-7-10-15-34)40-20-22-44(52-42(40)26-36)56-46(54)18-13-19-47(55)57-45-23-21-41-43(53-45)27-37-25-33(4)29-49(41,39(37)6-2)51-31-35-16-11-8-12-17-35/h5-12,14-17,20-25,30-31,36-37H,13,18-19,26-29H2,1-4H3/b38-5-,39-6-,50-30+,51-31+
InChIKeyYSDYXLHKZHNBHH-NADQOEPWSA-N
XLogP9.72
TPSA103.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.95
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis[(13Z)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[(13Z)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] pentanedioate?
The IUPAC name of bis[(13Z)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] pentanedioate (CID 23654819) is bis[(13Z)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] pentanedioate.
What is the SMILES notation for bis[(13Z)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] pentanedioate?
The canonical SMILES for bis[(13Z)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] pentanedioate is C/C=C1/C2C=C(C)CC1(/N=C/c1ccccc1)c1ccc(OC(=O)CCCC(=O)Oc3ccc4c(n3)CC3C=C(C)CC4(/N=C/c4ccccc4)/C3=C\C)nc1C2.
What is the InChIKey of bis[(13Z)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] pentanedioate?
The InChIKey is YSDYXLHKZHNBHH-NADQOEPWSA-N. The full InChI is InChI=1S/C49H48N4O4/c1-5-38-36-24-32(3)28-48(38,50-30-34-14-9-7-10-15-34)40-20-22-44(52-42(40)26-36)56-46(54)18-13-19-47(55)57-45-23-21-41-43(53-45)27-37-25-33(4)29-49(41,39(37)6-2)51-31-35-16-11-8-12-17-35/h5-12,14-17,20-25,30-31,36-37H,13,18-19,26-29H2,1-4H3/b38-5-,39-6-,50-30+,51-31+.
What are the key properties of bis[(13Z)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] pentanedioate?
bis[(13Z)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] pentanedioate has a molecular weight of 756.95 g/mol, XLogP of 9.72, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(13Z)-1-(benzylideneamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] pentanedioate is sourced from PubChem (CID 23654819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).