2-ethyl-5-methoxy-9-methyl-4,9,15-triazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,12,14-hexaen-10-one

C16H17N3O2 — CID 67579634

IUPAC2-ethyl-5-methoxy-9-methyl-4,9,15-triazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,12,14-hexaen-10-one
SMILESCCC1=C2N=C(OC)C=CC2N(C)C(=O)c2cccnc21
InChIInChI=1S/C16H17N3O2/c1-4-10-14-11(6-5-9-17-14)16(20)19(2)12-7-8-13(21-3)18-15(10)12/h5-9,12H,4H2,1-3H3
InChIKeyPVGCFMVUNLPZIJ-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.27
Rot. Bonds1

About 2-ethyl-5-methoxy-9-methyl-4,9,15-triazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,12,14-hexaen-10-one

2-ethyl-5-methoxy-9-methyl-4,9,15-triazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,12,14-hexaen-10-one (PubChem CID 67579634) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-ethyl-5-methoxy-9-methyl-4,9,15-triazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,12,14-hexaen-10-one.

Molecular Properties

Compound Name2-ethyl-5-methoxy-9-methyl-4,9,15-triazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,12,14-hexaen-10-one
PubChem CID67579634
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-ethyl-5-methoxy-9-methyl-4,9,15-triazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,12,14-hexaen-10-one
SMILESCCC1=C2N=C(OC)C=CC2N(C)C(=O)c2cccnc21
InChIInChI=1S/C16H17N3O2/c1-4-10-14-11(6-5-9-17-14)16(20)19(2)12-7-8-13(21-3)18-15(10)12/h5-9,12H,4H2,1-3H3
InChIKeyPVGCFMVUNLPZIJ-UHFFFAOYSA-N
XLogP2.27
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methoxy-9-methyl-4,9,15-triazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,12,14-hexaen-10-one?
The IUPAC name of 2-ethyl-5-methoxy-9-methyl-4,9,15-triazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,12,14-hexaen-10-one (CID 67579634) is 2-ethyl-5-methoxy-9-methyl-4,9,15-triazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,12,14-hexaen-10-one.
What is the SMILES notation for 2-ethyl-5-methoxy-9-methyl-4,9,15-triazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,12,14-hexaen-10-one?
The canonical SMILES for 2-ethyl-5-methoxy-9-methyl-4,9,15-triazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,12,14-hexaen-10-one is CCC1=C2N=C(OC)C=CC2N(C)C(=O)c2cccnc21.
What is the InChIKey of 2-ethyl-5-methoxy-9-methyl-4,9,15-triazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,12,14-hexaen-10-one?
The InChIKey is PVGCFMVUNLPZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-4-10-14-11(6-5-9-17-14)16(20)19(2)12-7-8-13(21-3)18-15(10)12/h5-9,12H,4H2,1-3H3.
What are the key properties of 2-ethyl-5-methoxy-9-methyl-4,9,15-triazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,12,14-hexaen-10-one?
2-ethyl-5-methoxy-9-methyl-4,9,15-triazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,12,14-hexaen-10-one has a molecular weight of 283.33 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methoxy-9-methyl-4,9,15-triazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,12,14-hexaen-10-one is sourced from PubChem (CID 67579634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).