4-[2-(2,5,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaen-7-yl)ethyl]morpholine

C19H19N5O — CID 101110456

IUPAC4-[2-(2,5,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaen-7-yl)ethyl]morpholine
SMILESc1ccc2c(c1)[nH]c1nc3cncc(CCN4CCOCC4)c3nc12
InChIInChI=1S/C19H19N5O/c1-2-4-15-14(3-1)18-19(21-15)22-16-12-20-11-13(17(16)23-18)5-6-24-7-9-25-10-8-24/h1-4,11-12H,5-10H2,(H,21,22)
InChIKeyWYKGYWXRHZFKON-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.53
Rot. Bonds3

About 4-[2-(2,5,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaen-7-yl)ethyl]morpholine

4-[2-(2,5,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaen-7-yl)ethyl]morpholine (PubChem CID 101110456) has the molecular formula C19H19N5O and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-[2-(2,5,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaen-7-yl)ethyl]morpholine.

Molecular Properties

Compound Name4-[2-(2,5,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaen-7-yl)ethyl]morpholine
PubChem CID101110456
Molecular FormulaC19H19N5O
Molecular Weight333.39 g/mol
Exact Mass333.16
IUPAC Name4-[2-(2,5,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaen-7-yl)ethyl]morpholine
SMILESc1ccc2c(c1)[nH]c1nc3cncc(CCN4CCOCC4)c3nc12
InChIInChI=1S/C19H19N5O/c1-2-4-15-14(3-1)18-19(21-15)22-16-12-20-11-13(17(16)23-18)5-6-24-7-9-25-10-8-24/h1-4,11-12H,5-10H2,(H,21,22)
InChIKeyWYKGYWXRHZFKON-UHFFFAOYSA-N
XLogP2.53
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-(2,5,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaen-7-yl)ethyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaen-7-yl)ethyl]morpholine?
The IUPAC name of 4-[2-(2,5,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaen-7-yl)ethyl]morpholine (CID 101110456) is 4-[2-(2,5,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaen-7-yl)ethyl]morpholine.
What is the SMILES notation for 4-[2-(2,5,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaen-7-yl)ethyl]morpholine?
The canonical SMILES for 4-[2-(2,5,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaen-7-yl)ethyl]morpholine is c1ccc2c(c1)[nH]c1nc3cncc(CCN4CCOCC4)c3nc12.
What is the InChIKey of 4-[2-(2,5,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaen-7-yl)ethyl]morpholine?
The InChIKey is WYKGYWXRHZFKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O/c1-2-4-15-14(3-1)18-19(21-15)22-16-12-20-11-13(17(16)23-18)5-6-24-7-9-25-10-8-24/h1-4,11-12H,5-10H2,(H,21,22).
What are the key properties of 4-[2-(2,5,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaen-7-yl)ethyl]morpholine?
4-[2-(2,5,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaen-7-yl)ethyl]morpholine has a molecular weight of 333.39 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaen-7-yl)ethyl]morpholine is sourced from PubChem (CID 101110456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).