4-[2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholine

C14H20N6O — CID 12671250

IUPAC4-[2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholine
SMILESCc1nc2ncnn2c2c1CCN2CCN1CCOCC1
InChIInChI=1S/C14H20N6O/c1-11-12-2-3-19(5-4-18-6-8-21-9-7-18)13(12)20-14(17-11)15-10-16-20/h10H,2-9H2,1H3
InChIKeySPDRRKXTOZTJOS-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.13
Rot. Bonds3

About 4-[2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholine

4-[2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholine (PubChem CID 12671250) has the molecular formula C14H20N6O and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholine.

Molecular Properties

Compound Name4-[2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholine
PubChem CID12671250
Molecular FormulaC14H20N6O
Molecular Weight288.35 g/mol
Exact Mass288.17
IUPAC Name4-[2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholine
SMILESCc1nc2ncnn2c2c1CCN2CCN1CCOCC1
InChIInChI=1S/C14H20N6O/c1-11-12-2-3-19(5-4-18-6-8-21-9-7-18)13(12)20-14(17-11)15-10-16-20/h10H,2-9H2,1H3
InChIKeySPDRRKXTOZTJOS-UHFFFAOYSA-N
XLogP0.13
TPSA58.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholine?
The IUPAC name of 4-[2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholine (CID 12671250) is 4-[2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholine.
What is the SMILES notation for 4-[2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholine?
The canonical SMILES for 4-[2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholine is Cc1nc2ncnn2c2c1CCN2CCN1CCOCC1.
What is the InChIKey of 4-[2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholine?
The InChIKey is SPDRRKXTOZTJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O/c1-11-12-2-3-19(5-4-18-6-8-21-9-7-18)13(12)20-14(17-11)15-10-16-20/h10H,2-9H2,1H3.
What are the key properties of 4-[2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholine?
4-[2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholine has a molecular weight of 288.35 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholine is sourced from PubChem (CID 12671250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).