methyl 2-[[5-(3-aminophenyl)-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate

C26H34N2O2 — CID 23546832

IUPACmethyl 2-[[5-(3-aminophenyl)-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)CN1CCC2(c3cccc(N)c3)CCCC1C2C
InChIInChI=1S/C26H34N2O2/c1-19-24-12-7-13-26(19,22-10-6-11-23(27)17-22)14-15-28(24)18-21(25(29)30-2)16-20-8-4-3-5-9-20/h3-6,8-11,17,19,21,24H,7,12-16,18,27H2,1-2H3
InChIKeyAQVFDQUFCLDZMV-UHFFFAOYSA-N
MW406.57 g/mol
LogP4.43
Rot. Bonds6

About methyl 2-[[5-(3-aminophenyl)-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate

methyl 2-[[5-(3-aminophenyl)-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate (PubChem CID 23546832) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is methyl 2-[[5-(3-aminophenyl)-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[5-(3-aminophenyl)-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate
PubChem CID23546832
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Namemethyl 2-[[5-(3-aminophenyl)-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)CN1CCC2(c3cccc(N)c3)CCCC1C2C
InChIInChI=1S/C26H34N2O2/c1-19-24-12-7-13-26(19,22-10-6-11-23(27)17-22)14-15-28(24)18-21(25(29)30-2)16-20-8-4-3-5-9-20/h3-6,8-11,17,19,21,24H,7,12-16,18,27H2,1-2H3
InChIKeyAQVFDQUFCLDZMV-UHFFFAOYSA-N
XLogP4.43
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(3-aminophenyl)-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[5-(3-aminophenyl)-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate (CID 23546832) is methyl 2-[[5-(3-aminophenyl)-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[5-(3-aminophenyl)-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[5-(3-aminophenyl)-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)CN1CCC2(c3cccc(N)c3)CCCC1C2C.
What is the InChIKey of methyl 2-[[5-(3-aminophenyl)-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate?
The InChIKey is AQVFDQUFCLDZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-19-24-12-7-13-26(19,22-10-6-11-23(27)17-22)14-15-28(24)18-21(25(29)30-2)16-20-8-4-3-5-9-20/h3-6,8-11,17,19,21,24H,7,12-16,18,27H2,1-2H3.
What are the key properties of methyl 2-[[5-(3-aminophenyl)-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate?
methyl 2-[[5-(3-aminophenyl)-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate has a molecular weight of 406.57 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(3-aminophenyl)-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate is sourced from PubChem (CID 23546832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).