[3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] furan-2-carboxylate

C24H19N5O4 — CID 57391047

IUPAC[3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] furan-2-carboxylate
SMILESO=C(Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1)c1ccco1
InChIInChI=1S/C24H19N5O4/c30-24(21-7-3-11-32-21)33-17-5-1-4-16(14-17)22-26-23(28-9-12-31-13-10-28)20-15-18-19(29(20)27-22)6-2-8-25-18/h1-8,11,14-15H,9-10,12-13H2
InChIKeyXRIKRFPDDQJDEV-UHFFFAOYSA-N
MW441.45 g/mol
LogP3.59
Rot. Bonds4

About [3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] furan-2-carboxylate

[3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] furan-2-carboxylate (PubChem CID 57391047) has the molecular formula C24H19N5O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is [3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] furan-2-carboxylate
PubChem CID57391047
Molecular FormulaC24H19N5O4
Molecular Weight441.45 g/mol
Exact Mass441.14
IUPAC Name[3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] furan-2-carboxylate
SMILESO=C(Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1)c1ccco1
InChIInChI=1S/C24H19N5O4/c30-24(21-7-3-11-32-21)33-17-5-1-4-16(14-17)22-26-23(28-9-12-31-13-10-28)20-15-18-19(29(20)27-22)6-2-8-25-18/h1-8,11,14-15H,9-10,12-13H2
InChIKeyXRIKRFPDDQJDEV-UHFFFAOYSA-N
XLogP3.59
TPSA94.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] furan-2-carboxylate 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 [3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] furan-2-carboxylate?
The IUPAC name of [3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] furan-2-carboxylate (CID 57391047) is [3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] furan-2-carboxylate.
What is the SMILES notation for [3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] furan-2-carboxylate?
The canonical SMILES for [3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] furan-2-carboxylate is O=C(Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1)c1ccco1.
What is the InChIKey of [3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] furan-2-carboxylate?
The InChIKey is XRIKRFPDDQJDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O4/c30-24(21-7-3-11-32-21)33-17-5-1-4-16(14-17)22-26-23(28-9-12-31-13-10-28)20-15-18-19(29(20)27-22)6-2-8-25-18/h1-8,11,14-15H,9-10,12-13H2.
What are the key properties of [3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] furan-2-carboxylate?
[3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] furan-2-carboxylate has a molecular weight of 441.45 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] furan-2-carboxylate is sourced from PubChem (CID 57391047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).