methyl 2-(6-methoxy-2-azatetracyclo[8.5.0.01,11.04,9]pentadeca-2,4(9),5,7,12,14-hexaen-14-yl)acetate

C18H17NO3 — CID 167513393

IUPACmethyl 2-(6-methoxy-2-azatetracyclo[8.5.0.01,11.04,9]pentadeca-2,4(9),5,7,12,14-hexaen-14-yl)acetate
SMILESCOC(=O)CC1=CC23N=Cc4cc(OC)ccc4C2C3C=C1
InChIInChI=1S/C18H17NO3/c1-21-13-4-5-14-12(8-13)10-19-18-9-11(7-16(20)22-2)3-6-15(18)17(14)18/h3-6,8-10,15,17H,7H2,1-2H3
InChIKeyGVVXYTVVTYNILI-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.64
Rot. Bonds3

About methyl 2-(6-methoxy-2-azatetracyclo[8.5.0.01,11.04,9]pentadeca-2,4(9),5,7,12,14-hexaen-14-yl)acetate

methyl 2-(6-methoxy-2-azatetracyclo[8.5.0.01,11.04,9]pentadeca-2,4(9),5,7,12,14-hexaen-14-yl)acetate (PubChem CID 167513393) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 2-(6-methoxy-2-azatetracyclo[8.5.0.01,11.04,9]pentadeca-2,4(9),5,7,12,14-hexaen-14-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-methoxy-2-azatetracyclo[8.5.0.01,11.04,9]pentadeca-2,4(9),5,7,12,14-hexaen-14-yl)acetate
PubChem CID167513393
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Namemethyl 2-(6-methoxy-2-azatetracyclo[8.5.0.01,11.04,9]pentadeca-2,4(9),5,7,12,14-hexaen-14-yl)acetate
SMILESCOC(=O)CC1=CC23N=Cc4cc(OC)ccc4C2C3C=C1
InChIInChI=1S/C18H17NO3/c1-21-13-4-5-14-12(8-13)10-19-18-9-11(7-16(20)22-2)3-6-15(18)17(14)18/h3-6,8-10,15,17H,7H2,1-2H3
InChIKeyGVVXYTVVTYNILI-UHFFFAOYSA-N
XLogP2.64
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(6-methoxy-2-azatetracyclo[8.5.0.01,11.04,9]pentadeca-2,4(9),5,7,12,14-hexaen-14-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-methoxy-2-azatetracyclo[8.5.0.01,11.04,9]pentadeca-2,4(9),5,7,12,14-hexaen-14-yl)acetate?
The IUPAC name of methyl 2-(6-methoxy-2-azatetracyclo[8.5.0.01,11.04,9]pentadeca-2,4(9),5,7,12,14-hexaen-14-yl)acetate (CID 167513393) is methyl 2-(6-methoxy-2-azatetracyclo[8.5.0.01,11.04,9]pentadeca-2,4(9),5,7,12,14-hexaen-14-yl)acetate.
What is the SMILES notation for methyl 2-(6-methoxy-2-azatetracyclo[8.5.0.01,11.04,9]pentadeca-2,4(9),5,7,12,14-hexaen-14-yl)acetate?
The canonical SMILES for methyl 2-(6-methoxy-2-azatetracyclo[8.5.0.01,11.04,9]pentadeca-2,4(9),5,7,12,14-hexaen-14-yl)acetate is COC(=O)CC1=CC23N=Cc4cc(OC)ccc4C2C3C=C1.
What is the InChIKey of methyl 2-(6-methoxy-2-azatetracyclo[8.5.0.01,11.04,9]pentadeca-2,4(9),5,7,12,14-hexaen-14-yl)acetate?
The InChIKey is GVVXYTVVTYNILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-21-13-4-5-14-12(8-13)10-19-18-9-11(7-16(20)22-2)3-6-15(18)17(14)18/h3-6,8-10,15,17H,7H2,1-2H3.
What are the key properties of methyl 2-(6-methoxy-2-azatetracyclo[8.5.0.01,11.04,9]pentadeca-2,4(9),5,7,12,14-hexaen-14-yl)acetate?
methyl 2-(6-methoxy-2-azatetracyclo[8.5.0.01,11.04,9]pentadeca-2,4(9),5,7,12,14-hexaen-14-yl)acetate has a molecular weight of 295.34 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-methoxy-2-azatetracyclo[8.5.0.01,11.04,9]pentadeca-2,4(9),5,7,12,14-hexaen-14-yl)acetate is sourced from PubChem (CID 167513393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).