[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] prop-2-enoate

C22H19N5O3 — CID 56834971

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] prop-2-enoate
SMILESC=CC(=O)Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1
InChIInChI=1S/C22H19N5O3/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/h2-8,13-14H,1,9-12H2
InChIKeyKEQAZFVBBYCPLV-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.87
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] prop-2-enoate

[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] prop-2-enoate (PubChem CID 56834971) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 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] prop-2-enoate.

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] prop-2-enoate
PubChem CID56834971
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
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] prop-2-enoate
SMILESC=CC(=O)Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1
InChIInChI=1S/C22H19N5O3/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/h2-8,13-14H,1,9-12H2
InChIKeyKEQAZFVBBYCPLV-UHFFFAOYSA-N
XLogP2.87
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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] prop-2-enoate 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] prop-2-enoate?
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] prop-2-enoate (CID 56834971) 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] prop-2-enoate.
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] prop-2-enoate?
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] prop-2-enoate is C=CC(=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] prop-2-enoate?
The InChIKey is KEQAZFVBBYCPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/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/h2-8,13-14H,1,9-12H2.
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] prop-2-enoate?
[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] prop-2-enoate has a molecular weight of 401.43 g/mol, XLogP of 2.87, 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] prop-2-enoate is sourced from PubChem (CID 56834971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).