methyl 3-[5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propanoate

C22H25NO2 — CID 44825880

IUPACmethyl 3-[5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propanoate
SMILESCOC(=O)CCN1CCC2CC1c1cc(-c3cccc(C)c3)ccc12
InChIInChI=1S/C22H25NO2/c1-15-4-3-5-16(12-15)17-6-7-19-18-8-10-23(11-9-22(24)25-2)21(14-18)20(19)13-17/h3-7,12-13,18,21H,8-11,14H2,1-2H3
InChIKeyMIVYNKBITSMZHA-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.46
Rot. Bonds4

About methyl 3-[5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propanoate

methyl 3-[5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propanoate (PubChem CID 44825880) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is methyl 3-[5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propanoate
PubChem CID44825880
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Namemethyl 3-[5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propanoate
SMILESCOC(=O)CCN1CCC2CC1c1cc(-c3cccc(C)c3)ccc12
InChIInChI=1S/C22H25NO2/c1-15-4-3-5-16(12-15)17-6-7-19-18-8-10-23(11-9-22(24)25-2)21(14-18)20(19)13-17/h3-7,12-13,18,21H,8-11,14H2,1-2H3
InChIKeyMIVYNKBITSMZHA-UHFFFAOYSA-N
XLogP4.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propanoate?
The IUPAC name of methyl 3-[5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propanoate (CID 44825880) is methyl 3-[5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propanoate.
What is the SMILES notation for methyl 3-[5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propanoate?
The canonical SMILES for methyl 3-[5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propanoate is COC(=O)CCN1CCC2CC1c1cc(-c3cccc(C)c3)ccc12.
What is the InChIKey of methyl 3-[5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propanoate?
The InChIKey is MIVYNKBITSMZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-15-4-3-5-16(12-15)17-6-7-19-18-8-10-23(11-9-22(24)25-2)21(14-18)20(19)13-17/h3-7,12-13,18,21H,8-11,14H2,1-2H3.
What are the key properties of methyl 3-[5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propanoate?
methyl 3-[5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propanoate has a molecular weight of 335.45 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propanoate is sourced from PubChem (CID 44825880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).