2,5-dioxa-13,16,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene

C20H27N3O2 — CID 15810165

IUPAC2,5-dioxa-13,16,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene
SMILESc1ccc2c(c1)CNCCNCCNCc1ccccc1OCCO2
InChIInChI=1S/C20H27N3O2/c1-3-7-19-17(5-1)15-22-11-9-21-10-12-23-16-18-6-2-4-8-20(18)25-14-13-24-19/h1-8,21-23H,9-16H2
InChIKeyXOHXTCGKYPPHHO-UHFFFAOYSA-N
MW341.46 g/mol
LogP1.93
Rot. Bonds

About 2,5-dioxa-13,16,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene

2,5-dioxa-13,16,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene (PubChem CID 15810165) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 2,5-dioxa-13,16,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene.

Molecular Properties

Compound Name2,5-dioxa-13,16,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene
PubChem CID15810165
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name2,5-dioxa-13,16,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene
SMILESc1ccc2c(c1)CNCCNCCNCc1ccccc1OCCO2
InChIInChI=1S/C20H27N3O2/c1-3-7-19-17(5-1)15-22-11-9-21-10-12-23-16-18-6-2-4-8-20(18)25-14-13-24-19/h1-8,21-23H,9-16H2
InChIKeyXOHXTCGKYPPHHO-UHFFFAOYSA-N
XLogP1.93
TPSA54.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dioxa-13,16,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene?
The IUPAC name of 2,5-dioxa-13,16,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene (CID 15810165) is 2,5-dioxa-13,16,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene.
What is the SMILES notation for 2,5-dioxa-13,16,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene?
The canonical SMILES for 2,5-dioxa-13,16,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene is c1ccc2c(c1)CNCCNCCNCc1ccccc1OCCO2.
What is the InChIKey of 2,5-dioxa-13,16,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene?
The InChIKey is XOHXTCGKYPPHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-3-7-19-17(5-1)15-22-11-9-21-10-12-23-16-18-6-2-4-8-20(18)25-14-13-24-19/h1-8,21-23H,9-16H2.
What are the key properties of 2,5-dioxa-13,16,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene?
2,5-dioxa-13,16,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene has a molecular weight of 341.46 g/mol, XLogP of 1.93, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioxa-13,16,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene is sourced from PubChem (CID 15810165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).