2-ethyl-5-(1H-imidazol-5-yl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C17H16N6O — CID 10734451

IUPAC2-ethyl-5-(1H-imidazol-5-yl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncccc2C(=O)N(C)c2ccc(-c3cnc[nH]3)nc21
InChIInChI=1S/C17H16N6O/c1-3-23-15-11(5-4-8-19-15)17(24)22(2)14-7-6-12(21-16(14)23)13-9-18-10-20-13/h4-10H,3H2,1-2H3,(H,18,20)
InChIKeyJPFVXRPCXMSPKU-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.61
Rot. Bonds2

About 2-ethyl-5-(1H-imidazol-5-yl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

2-ethyl-5-(1H-imidazol-5-yl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 10734451) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is 2-ethyl-5-(1H-imidazol-5-yl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.

Molecular Properties

Compound Name2-ethyl-5-(1H-imidazol-5-yl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID10734451
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name2-ethyl-5-(1H-imidazol-5-yl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncccc2C(=O)N(C)c2ccc(-c3cnc[nH]3)nc21
InChIInChI=1S/C17H16N6O/c1-3-23-15-11(5-4-8-19-15)17(24)22(2)14-7-6-12(21-16(14)23)13-9-18-10-20-13/h4-10H,3H2,1-2H3,(H,18,20)
InChIKeyJPFVXRPCXMSPKU-UHFFFAOYSA-N
XLogP2.61
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-ethyl-5-(1H-imidazol-5-yl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(1H-imidazol-5-yl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The IUPAC name of 2-ethyl-5-(1H-imidazol-5-yl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 10734451) is 2-ethyl-5-(1H-imidazol-5-yl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.
What is the SMILES notation for 2-ethyl-5-(1H-imidazol-5-yl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The canonical SMILES for 2-ethyl-5-(1H-imidazol-5-yl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cnc[nH]3)nc21.
What is the InChIKey of 2-ethyl-5-(1H-imidazol-5-yl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The InChIKey is JPFVXRPCXMSPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O/c1-3-23-15-11(5-4-8-19-15)17(24)22(2)14-7-6-12(21-16(14)23)13-9-18-10-20-13/h4-10H,3H2,1-2H3,(H,18,20).
What are the key properties of 2-ethyl-5-(1H-imidazol-5-yl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
2-ethyl-5-(1H-imidazol-5-yl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one has a molecular weight of 320.36 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(1H-imidazol-5-yl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is sourced from PubChem (CID 10734451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).