[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] pyridine-4-carboxylate

C25H20N6O3 — CID 57398107

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] pyridine-4-carboxylate
SMILESO=C(Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1)c1ccncc1
InChIInChI=1S/C25H20N6O3/c32-25(17-6-9-26-10-7-17)34-19-4-1-3-18(15-19)23-28-24(30-11-13-33-14-12-30)22-16-20-21(31(22)29-23)5-2-8-27-20/h1-10,15-16H,11-14H2
InChIKeyYINIXQQYZNNYAH-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.40
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] pyridine-4-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] pyridine-4-carboxylate (PubChem CID 57398107) has the molecular formula C25H20N6O3 and a molecular weight of 452.47 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] pyridine-4-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] pyridine-4-carboxylate
PubChem CID57398107
Molecular FormulaC25H20N6O3
Molecular Weight452.47 g/mol
Exact Mass452.16
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] pyridine-4-carboxylate
SMILESO=C(Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1)c1ccncc1
InChIInChI=1S/C25H20N6O3/c32-25(17-6-9-26-10-7-17)34-19-4-1-3-18(15-19)23-28-24(30-11-13-33-14-12-30)22-16-20-21(31(22)29-23)5-2-8-27-20/h1-10,15-16H,11-14H2
InChIKeyYINIXQQYZNNYAH-UHFFFAOYSA-N
XLogP3.40
TPSA94.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.40
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] pyridine-4-carboxylate 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] pyridine-4-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] pyridine-4-carboxylate (CID 57398107) 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] pyridine-4-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] pyridine-4-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] pyridine-4-carboxylate is O=C(Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1)c1ccncc1.
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] pyridine-4-carboxylate?
The InChIKey is YINIXQQYZNNYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O3/c32-25(17-6-9-26-10-7-17)34-19-4-1-3-18(15-19)23-28-24(30-11-13-33-14-12-30)22-16-20-21(31(22)29-23)5-2-8-27-20/h1-10,15-16H,11-14H2.
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] pyridine-4-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] pyridine-4-carboxylate has a molecular weight of 452.47 g/mol, XLogP of 3.40, 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] pyridine-4-carboxylate is sourced from PubChem (CID 57398107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).