[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] butanoate

C23H23N5O3 — CID 57399764

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] butanoate
SMILESCCCC(=O)Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1
InChIInChI=1S/C23H23N5O3/c1-2-5-21(29)31-17-7-3-6-16(14-17)22-25-23(27-10-12-30-13-11-27)20-15-18-19(28(20)26-22)8-4-9-24-18/h3-4,6-9,14-15H,2,5,10-13H2,1H3
InChIKeyXKQPUORUHZJNMP-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.49
Rot. Bonds5

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] butanoate

[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] butanoate (PubChem CID 57399764) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 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] butanoate.

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] butanoate
PubChem CID57399764
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
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] butanoate
SMILESCCCC(=O)Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1
InChIInChI=1S/C23H23N5O3/c1-2-5-21(29)31-17-7-3-6-16(14-17)22-25-23(27-10-12-30-13-11-27)20-15-18-19(28(20)26-22)8-4-9-24-18/h3-4,6-9,14-15H,2,5,10-13H2,1H3
InChIKeyXKQPUORUHZJNMP-UHFFFAOYSA-N
XLogP3.49
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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] butanoate 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] butanoate?
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] butanoate (CID 57399764) 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] butanoate.
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] butanoate?
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] butanoate is CCCC(=O)Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1.
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] butanoate?
The InChIKey is XKQPUORUHZJNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-2-5-21(29)31-17-7-3-6-16(14-17)22-25-23(27-10-12-30-13-11-27)20-15-18-19(28(20)26-22)8-4-9-24-18/h3-4,6-9,14-15H,2,5,10-13H2,1H3.
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] butanoate?
[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] butanoate has a molecular weight of 417.47 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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] butanoate is sourced from PubChem (CID 57399764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).