ethyl 2-(3,7-dichloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetate;methane

C42H107Cl2NO2 — CID 161227698

IUPACethyl 2-(3,7-dichloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetate;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCOC(=O)CC1=CC2Cc3nc4cc(Cl)ccc4c(Cl)c3C(C1)C2
InChIInChI=1S/C20H19Cl2NO2.22CH4/c1-2-25-18(24)9-12-5-11-6-13(7-12)19-17(8-11)23-16-10-14(21)3-4-15(16)20(19)22;;;;;;;;;;;;;;;;;;;;;;/h3-5,10-11,13H,2,6-9H2,1H3;22*1H4
InChIKeyUYIMIEZUVUWRFO-UHFFFAOYSA-N
MW729.23 g/mol
LogP19.47
Rot. Bonds3

About ethyl 2-(3,7-dichloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetate;methane

ethyl 2-(3,7-dichloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetate;methane (PubChem CID 161227698) has the molecular formula C42H107Cl2NO2 and a molecular weight of 729.23 g/mol. Its IUPAC name is ethyl 2-(3,7-dichloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetate;methane.

Molecular Properties

Compound Nameethyl 2-(3,7-dichloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetate;methane
PubChem CID161227698
Molecular FormulaC42H107Cl2NO2
Molecular Weight729.23 g/mol
Exact Mass727.77
IUPAC Nameethyl 2-(3,7-dichloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetate;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCOC(=O)CC1=CC2Cc3nc4cc(Cl)ccc4c(Cl)c3C(C1)C2
InChIInChI=1S/C20H19Cl2NO2.22CH4/c1-2-25-18(24)9-12-5-11-6-13(7-12)19-17(8-11)23-16-10-14(21)3-4-15(16)20(19)22;;;;;;;;;;;;;;;;;;;;;;/h3-5,10-11,13H,2,6-9H2,1H3;22*1H4
InChIKeyUYIMIEZUVUWRFO-UHFFFAOYSA-N
XLogP19.47
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.23
LogP ≤ 519.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(3,7-dichloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,7-dichloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetate;methane?
The IUPAC name of ethyl 2-(3,7-dichloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetate;methane (CID 161227698) is ethyl 2-(3,7-dichloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetate;methane.
What is the SMILES notation for ethyl 2-(3,7-dichloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetate;methane?
The canonical SMILES for ethyl 2-(3,7-dichloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetate;methane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCOC(=O)CC1=CC2Cc3nc4cc(Cl)ccc4c(Cl)c3C(C1)C2.
What is the InChIKey of ethyl 2-(3,7-dichloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetate;methane?
The InChIKey is UYIMIEZUVUWRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO2.22CH4/c1-2-25-18(24)9-12-5-11-6-13(7-12)19-17(8-11)23-16-10-14(21)3-4-15(16)20(19)22;;;;;;;;;;;;;;;;;;;;;;/h3-5,10-11,13H,2,6-9H2,1H3;22*1H4.
What are the key properties of ethyl 2-(3,7-dichloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetate;methane?
ethyl 2-(3,7-dichloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetate;methane has a molecular weight of 729.23 g/mol, XLogP of 19.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,7-dichloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetate;methane is sourced from PubChem (CID 161227698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).