ethyl (1E)-N-(5-cyclohexyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate

C20H27N3O3S — CID 6881634

IUPACethyl (1E)-N-(5-cyclohexyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate
SMILESCCO/C=N/n1c(C2CCCCC2)nc2sc3c(c2c1=O)CC(C)(C)OC3
InChIInChI=1S/C20H27N3O3S/c1-4-25-12-21-23-17(13-8-6-5-7-9-13)22-18-16(19(23)24)14-10-20(2,3)26-11-15(14)27-18/h12-13H,4-11H2,1-3H3/b21-12+
InChIKeyCGXQNIJSLSUCEH-CIAFOILYSA-N
MW389.52 g/mol
LogP4.18
Rot. Bonds4

About ethyl (1E)-N-(5-cyclohexyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate

ethyl (1E)-N-(5-cyclohexyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate (PubChem CID 6881634) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is ethyl (1E)-N-(5-cyclohexyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-(5-cyclohexyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate
PubChem CID6881634
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Nameethyl (1E)-N-(5-cyclohexyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate
SMILESCCO/C=N/n1c(C2CCCCC2)nc2sc3c(c2c1=O)CC(C)(C)OC3
InChIInChI=1S/C20H27N3O3S/c1-4-25-12-21-23-17(13-8-6-5-7-9-13)22-18-16(19(23)24)14-10-20(2,3)26-11-15(14)27-18/h12-13H,4-11H2,1-3H3/b21-12+
InChIKeyCGXQNIJSLSUCEH-CIAFOILYSA-N
XLogP4.18
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (1E)-N-(5-cyclohexyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate
CID 7458262
4,4-dimethyl-14-prop-2-enylsulfanyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
CID 171977667
4-amino-12,12-dimethyl-5-(2-phenylethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1260609
11,11-dimethyl-4-(2-methylprop-2-enyl)-5-propylsulfanyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 23940653
12-benzyl-4,4-dimethyl-5-oxa-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one
CID 1359220
N-(2-methoxyethyl)-12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 3804121
5-ethyl-8,15,15-trimethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one
CID 22333423
N-methyl-N-phenyl-2-[(4,12,12-trimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 1417620
7,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-one
CID 35715101
N-(12,12-dimethyl-3-oxo-5-propyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-2-phenylacetamide
CID 2040988
4-benzyl-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1022841
4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3523321

Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-N-(5-cyclohexyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate?
The IUPAC name of ethyl (1E)-N-(5-cyclohexyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate (CID 6881634) is ethyl (1E)-N-(5-cyclohexyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate.
What is the SMILES notation for ethyl (1E)-N-(5-cyclohexyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate?
The canonical SMILES for ethyl (1E)-N-(5-cyclohexyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate is CCO/C=N/n1c(C2CCCCC2)nc2sc3c(c2c1=O)CC(C)(C)OC3.
What is the InChIKey of ethyl (1E)-N-(5-cyclohexyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate?
The InChIKey is CGXQNIJSLSUCEH-CIAFOILYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-4-25-12-21-23-17(13-8-6-5-7-9-13)22-18-16(19(23)24)14-10-20(2,3)26-11-15(14)27-18/h12-13H,4-11H2,1-3H3/b21-12+.
What are the key properties of ethyl (1E)-N-(5-cyclohexyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate?
ethyl (1E)-N-(5-cyclohexyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate has a molecular weight of 389.52 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-(5-cyclohexyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate is sourced from PubChem (CID 6881634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).