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

C15H22N6O — CID 12666104

IUPAC4-[3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propyl]morpholine
SMILESCc1nc2ncnn2c2c1CCN2CCCN1CCOCC1
InChIInChI=1S/C15H22N6O/c1-12-13-3-6-20(5-2-4-19-7-9-22-10-8-19)14(13)21-15(18-12)16-11-17-21/h11H,2-10H2,1H3
InChIKeyPTPPLCWIOPVGQT-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.52
Rot. Bonds4

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

4-[3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propyl]morpholine (PubChem CID 12666104) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-[3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propyl]morpholine.

Molecular Properties

Compound Name4-[3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propyl]morpholine
PubChem CID12666104
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name4-[3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propyl]morpholine
SMILESCc1nc2ncnn2c2c1CCN2CCCN1CCOCC1
InChIInChI=1S/C15H22N6O/c1-12-13-3-6-20(5-2-4-19-7-9-22-10-8-19)14(13)21-15(18-12)16-11-17-21/h11H,2-10H2,1H3
InChIKeyPTPPLCWIOPVGQT-UHFFFAOYSA-N
XLogP0.52
TPSA58.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propyl]morpholine?
The IUPAC name of 4-[3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propyl]morpholine (CID 12666104) is 4-[3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propyl]morpholine.
What is the SMILES notation for 4-[3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propyl]morpholine?
The canonical SMILES for 4-[3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propyl]morpholine is Cc1nc2ncnn2c2c1CCN2CCCN1CCOCC1.
What is the InChIKey of 4-[3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propyl]morpholine?
The InChIKey is PTPPLCWIOPVGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O/c1-12-13-3-6-20(5-2-4-19-7-9-22-10-8-19)14(13)21-15(18-12)16-11-17-21/h11H,2-10H2,1H3.
What are the key properties of 4-[3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propyl]morpholine?
4-[3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propyl]morpholine has a molecular weight of 302.38 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propyl]morpholine is sourced from PubChem (CID 12666104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).