methyl 4-[[3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate

C29H32N2O2 — CID 57165541

IUPACmethyl 4-[[3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate
SMILESCOC(=O)c1ccc(C(c2ccccc2)C2C(NCc3ccccc3)C3CCN2CC3)cc1
InChIInChI=1S/C29H32N2O2/c1-33-29(32)25-14-12-23(13-15-25)26(22-10-6-3-7-11-22)28-27(24-16-18-31(28)19-17-24)30-20-21-8-4-2-5-9-21/h2-15,24,26-28,30H,16-20H2,1H3
InChIKeyYNEFXNYKBSNLLD-UHFFFAOYSA-N
MW440.59 g/mol
LogP4.86
Rot. Bonds7

About methyl 4-[[3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate

methyl 4-[[3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate (PubChem CID 57165541) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is methyl 4-[[3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate
PubChem CID57165541
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Namemethyl 4-[[3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate
SMILESCOC(=O)c1ccc(C(c2ccccc2)C2C(NCc3ccccc3)C3CCN2CC3)cc1
InChIInChI=1S/C29H32N2O2/c1-33-29(32)25-14-12-23(13-15-25)26(22-10-6-3-7-11-22)28-27(24-16-18-31(28)19-17-24)30-20-21-8-4-2-5-9-21/h2-15,24,26-28,30H,16-20H2,1H3
InChIKeyYNEFXNYKBSNLLD-UHFFFAOYSA-N
XLogP4.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate?
The IUPAC name of methyl 4-[[3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate (CID 57165541) is methyl 4-[[3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate?
The canonical SMILES for methyl 4-[[3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate is COC(=O)c1ccc(C(c2ccccc2)C2C(NCc3ccccc3)C3CCN2CC3)cc1.
What is the InChIKey of methyl 4-[[3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate?
The InChIKey is YNEFXNYKBSNLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-33-29(32)25-14-12-23(13-15-25)26(22-10-6-3-7-11-22)28-27(24-16-18-31(28)19-17-24)30-20-21-8-4-2-5-9-21/h2-15,24,26-28,30H,16-20H2,1H3.
What are the key properties of methyl 4-[[3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate?
methyl 4-[[3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate has a molecular weight of 440.59 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate is sourced from PubChem (CID 57165541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).