ethyl 16-(tert-butyliminomethyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-1-carboxylate

C23H26N2O2 — CID 14271435

IUPACethyl 16-(tert-butyliminomethyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-1-carboxylate
SMILESCCOC(=O)C12c3ccccc3CC(c3ccccc31)N2/C=N/C(C)(C)C
InChIInChI=1S/C23H26N2O2/c1-5-27-21(26)23-18-12-8-6-10-16(18)14-20(17-11-7-9-13-19(17)23)25(23)15-24-22(2,3)4/h6-13,15,20H,5,14H2,1-4H3/b24-15+
InChIKeyJXQWSMKMIOGGPD-BUVRLJJBSA-N
MW362.47 g/mol
LogP4.23
Rot. Bonds3

About ethyl 16-(tert-butyliminomethyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-1-carboxylate

ethyl 16-(tert-butyliminomethyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-1-carboxylate (PubChem CID 14271435) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is ethyl 16-(tert-butyliminomethyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-1-carboxylate.

Molecular Properties

Compound Nameethyl 16-(tert-butyliminomethyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-1-carboxylate
PubChem CID14271435
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Nameethyl 16-(tert-butyliminomethyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-1-carboxylate
SMILESCCOC(=O)C12c3ccccc3CC(c3ccccc31)N2/C=N/C(C)(C)C
InChIInChI=1S/C23H26N2O2/c1-5-27-21(26)23-18-12-8-6-10-16(18)14-20(17-11-7-9-13-19(17)23)25(23)15-24-22(2,3)4/h6-13,15,20H,5,14H2,1-4H3/b24-15+
InChIKeyJXQWSMKMIOGGPD-BUVRLJJBSA-N
XLogP4.23
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 16-(tert-butyliminomethyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-1-carboxylate?
The IUPAC name of ethyl 16-(tert-butyliminomethyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-1-carboxylate (CID 14271435) is ethyl 16-(tert-butyliminomethyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-1-carboxylate.
What is the SMILES notation for ethyl 16-(tert-butyliminomethyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-1-carboxylate?
The canonical SMILES for ethyl 16-(tert-butyliminomethyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-1-carboxylate is CCOC(=O)C12c3ccccc3CC(c3ccccc31)N2/C=N/C(C)(C)C.
What is the InChIKey of ethyl 16-(tert-butyliminomethyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-1-carboxylate?
The InChIKey is JXQWSMKMIOGGPD-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-5-27-21(26)23-18-12-8-6-10-16(18)14-20(17-11-7-9-13-19(17)23)25(23)15-24-22(2,3)4/h6-13,15,20H,5,14H2,1-4H3/b24-15+.
What are the key properties of ethyl 16-(tert-butyliminomethyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-1-carboxylate?
ethyl 16-(tert-butyliminomethyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-1-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 16-(tert-butyliminomethyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-1-carboxylate is sourced from PubChem (CID 14271435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).