ethyl 4-(2-cyclohexylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate

C18H25N5O2 — CID 57015183

IUPACethyl 4-(2-cyclohexylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate
SMILESCCOC(=O)N1C2CCC1c1cc(NN=C3CCCCC3)nnc1C2
InChIInChI=1S/C18H25N5O2/c1-2-25-18(24)23-13-8-9-16(23)14-11-17(22-20-15(14)10-13)21-19-12-6-4-3-5-7-12/h11,13,16H,2-10H2,1H3,(H,21,22)
InChIKeyYXWAYLCEYDVXTO-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.43
Rot. Bonds3

About ethyl 4-(2-cyclohexylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate

ethyl 4-(2-cyclohexylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate (PubChem CID 57015183) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is ethyl 4-(2-cyclohexylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-cyclohexylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate
PubChem CID57015183
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Nameethyl 4-(2-cyclohexylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate
SMILESCCOC(=O)N1C2CCC1c1cc(NN=C3CCCCC3)nnc1C2
InChIInChI=1S/C18H25N5O2/c1-2-25-18(24)23-13-8-9-16(23)14-11-17(22-20-15(14)10-13)21-19-12-6-4-3-5-7-12/h11,13,16H,2-10H2,1H3,(H,21,22)
InChIKeyYXWAYLCEYDVXTO-UHFFFAOYSA-N
XLogP3.43
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-cyclohexylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate?
The IUPAC name of ethyl 4-(2-cyclohexylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate (CID 57015183) is ethyl 4-(2-cyclohexylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate.
What is the SMILES notation for ethyl 4-(2-cyclohexylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate?
The canonical SMILES for ethyl 4-(2-cyclohexylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate is CCOC(=O)N1C2CCC1c1cc(NN=C3CCCCC3)nnc1C2.
What is the InChIKey of ethyl 4-(2-cyclohexylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate?
The InChIKey is YXWAYLCEYDVXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-2-25-18(24)23-13-8-9-16(23)14-11-17(22-20-15(14)10-13)21-19-12-6-4-3-5-7-12/h11,13,16H,2-10H2,1H3,(H,21,22).
What are the key properties of ethyl 4-(2-cyclohexylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate?
ethyl 4-(2-cyclohexylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-cyclohexylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate is sourced from PubChem (CID 57015183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).