[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] propanoate

C22H21N5O3 — CID 57403282

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] propanoate
SMILESCCC(=O)Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1
InChIInChI=1S/C22H21N5O3/c1-2-20(28)30-16-6-3-5-15(13-16)21-24-22(26-9-11-29-12-10-26)19-14-17-18(27(19)25-21)7-4-8-23-17/h3-8,13-14H,2,9-12H2,1H3
InChIKeyQHHDIPOYTLBWEU-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.10
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] propanoate

[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] propanoate (PubChem CID 57403282) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 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] propanoate.

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] propanoate
PubChem CID57403282
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
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] propanoate
SMILESCCC(=O)Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1
InChIInChI=1S/C22H21N5O3/c1-2-20(28)30-16-6-3-5-15(13-16)21-24-22(26-9-11-29-12-10-26)19-14-17-18(27(19)25-21)7-4-8-23-17/h3-8,13-14H,2,9-12H2,1H3
InChIKeyQHHDIPOYTLBWEU-UHFFFAOYSA-N
XLogP3.10
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.10
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] propanoate with MolForge

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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] propanoate?
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] propanoate (CID 57403282) 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] propanoate.
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] propanoate?
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] propanoate is CCC(=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] propanoate?
The InChIKey is QHHDIPOYTLBWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-2-20(28)30-16-6-3-5-15(13-16)21-24-22(26-9-11-29-12-10-26)19-14-17-18(27(19)25-21)7-4-8-23-17/h3-8,13-14H,2,9-12H2,1H3.
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] propanoate?
[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] propanoate has a molecular weight of 403.44 g/mol, XLogP of 3.10, 4 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] propanoate is sourced from PubChem (CID 57403282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).