2-ethyl-3-propyl-16-oxa-3,5,8,11,14,15-hexazabicyclo[11.2.1]hexadeca-1(15),13-diene-4,7,10-trione

C14H22N6O4 — CID 126707277

IUPAC2-ethyl-3-propyl-16-oxa-3,5,8,11,14,15-hexazabicyclo[11.2.1]hexadeca-1(15),13-diene-4,7,10-trione
SMILESCCCN1C(=O)NCC(=O)NCC(=O)NCc2nnc(o2)C1CC
InChIInChI=1S/C14H22N6O4/c1-3-5-20-9(4-2)13-19-18-12(24-13)8-16-10(21)6-15-11(22)7-17-14(20)23/h9H,3-8H2,1-2H3,(H,15,22)(H,16,21)(H,17,23)
InChIKeyPLBVZKFDGMCROB-UHFFFAOYSA-N
MW338.37 g/mol
LogP-0.31
Rot. Bonds3

About 2-ethyl-3-propyl-16-oxa-3,5,8,11,14,15-hexazabicyclo[11.2.1]hexadeca-1(15),13-diene-4,7,10-trione

2-ethyl-3-propyl-16-oxa-3,5,8,11,14,15-hexazabicyclo[11.2.1]hexadeca-1(15),13-diene-4,7,10-trione (PubChem CID 126707277) has the molecular formula C14H22N6O4 and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-ethyl-3-propyl-16-oxa-3,5,8,11,14,15-hexazabicyclo[11.2.1]hexadeca-1(15),13-diene-4,7,10-trione.

Molecular Properties

Compound Name2-ethyl-3-propyl-16-oxa-3,5,8,11,14,15-hexazabicyclo[11.2.1]hexadeca-1(15),13-diene-4,7,10-trione
PubChem CID126707277
Molecular FormulaC14H22N6O4
Molecular Weight338.37 g/mol
Exact Mass338.17
IUPAC Name2-ethyl-3-propyl-16-oxa-3,5,8,11,14,15-hexazabicyclo[11.2.1]hexadeca-1(15),13-diene-4,7,10-trione
SMILESCCCN1C(=O)NCC(=O)NCC(=O)NCc2nnc(o2)C1CC
InChIInChI=1S/C14H22N6O4/c1-3-5-20-9(4-2)13-19-18-12(24-13)8-16-10(21)6-15-11(22)7-17-14(20)23/h9H,3-8H2,1-2H3,(H,15,22)(H,16,21)(H,17,23)
InChIKeyPLBVZKFDGMCROB-UHFFFAOYSA-N
XLogP-0.31
TPSA129.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-propyl-16-oxa-3,5,8,11,14,15-hexazabicyclo[11.2.1]hexadeca-1(15),13-diene-4,7,10-trione?
The IUPAC name of 2-ethyl-3-propyl-16-oxa-3,5,8,11,14,15-hexazabicyclo[11.2.1]hexadeca-1(15),13-diene-4,7,10-trione (CID 126707277) is 2-ethyl-3-propyl-16-oxa-3,5,8,11,14,15-hexazabicyclo[11.2.1]hexadeca-1(15),13-diene-4,7,10-trione.
What is the SMILES notation for 2-ethyl-3-propyl-16-oxa-3,5,8,11,14,15-hexazabicyclo[11.2.1]hexadeca-1(15),13-diene-4,7,10-trione?
The canonical SMILES for 2-ethyl-3-propyl-16-oxa-3,5,8,11,14,15-hexazabicyclo[11.2.1]hexadeca-1(15),13-diene-4,7,10-trione is CCCN1C(=O)NCC(=O)NCC(=O)NCc2nnc(o2)C1CC.
What is the InChIKey of 2-ethyl-3-propyl-16-oxa-3,5,8,11,14,15-hexazabicyclo[11.2.1]hexadeca-1(15),13-diene-4,7,10-trione?
The InChIKey is PLBVZKFDGMCROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O4/c1-3-5-20-9(4-2)13-19-18-12(24-13)8-16-10(21)6-15-11(22)7-17-14(20)23/h9H,3-8H2,1-2H3,(H,15,22)(H,16,21)(H,17,23).
What are the key properties of 2-ethyl-3-propyl-16-oxa-3,5,8,11,14,15-hexazabicyclo[11.2.1]hexadeca-1(15),13-diene-4,7,10-trione?
2-ethyl-3-propyl-16-oxa-3,5,8,11,14,15-hexazabicyclo[11.2.1]hexadeca-1(15),13-diene-4,7,10-trione has a molecular weight of 338.37 g/mol, XLogP of -0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-propyl-16-oxa-3,5,8,11,14,15-hexazabicyclo[11.2.1]hexadeca-1(15),13-diene-4,7,10-trione is sourced from PubChem (CID 126707277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).