4-ethyl-11-(3-morpholin-4-ylpropyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C16H21N7O2 — CID 66505527

IUPAC4-ethyl-11-(3-morpholin-4-ylpropyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nc2nnc3c(=O)n(CCCN4CCOCC4)ccc3n2n1
InChIInChI=1S/C16H21N7O2/c1-2-13-17-16-19-18-14-12(23(16)20-13)4-7-22(15(14)24)6-3-5-21-8-10-25-11-9-21/h4,7H,2-3,5-6,8-11H2,1H3
InChIKeyHSDRWXRREPVCQA-UHFFFAOYSA-N
MW343.39 g/mol
LogP0.12
Rot. Bonds5

About 4-ethyl-11-(3-morpholin-4-ylpropyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-ethyl-11-(3-morpholin-4-ylpropyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66505527) has the molecular formula C16H21N7O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 4-ethyl-11-(3-morpholin-4-ylpropyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4-ethyl-11-(3-morpholin-4-ylpropyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66505527
Molecular FormulaC16H21N7O2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Name4-ethyl-11-(3-morpholin-4-ylpropyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nc2nnc3c(=O)n(CCCN4CCOCC4)ccc3n2n1
InChIInChI=1S/C16H21N7O2/c1-2-13-17-16-19-18-14-12(23(16)20-13)4-7-22(15(14)24)6-3-5-21-8-10-25-11-9-21/h4,7H,2-3,5-6,8-11H2,1H3
InChIKeyHSDRWXRREPVCQA-UHFFFAOYSA-N
XLogP0.12
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-ethyl-11-(3-morpholin-4-ylpropyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-11-(3-morpholin-4-ylpropyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 4-ethyl-11-(3-morpholin-4-ylpropyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66505527) is 4-ethyl-11-(3-morpholin-4-ylpropyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 4-ethyl-11-(3-morpholin-4-ylpropyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 4-ethyl-11-(3-morpholin-4-ylpropyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCc1nc2nnc3c(=O)n(CCCN4CCOCC4)ccc3n2n1.
What is the InChIKey of 4-ethyl-11-(3-morpholin-4-ylpropyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is HSDRWXRREPVCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O2/c1-2-13-17-16-19-18-14-12(23(16)20-13)4-7-22(15(14)24)6-3-5-21-8-10-25-11-9-21/h4,7H,2-3,5-6,8-11H2,1H3.
What are the key properties of 4-ethyl-11-(3-morpholin-4-ylpropyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-ethyl-11-(3-morpholin-4-ylpropyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 343.39 g/mol, XLogP of 0.12, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-11-(3-morpholin-4-ylpropyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66505527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).