methyl 4-[[(8-amino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoate

C23H42N8O2 — CID 68635022

IUPACmethyl 4-[[(8-amino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC23CNCCNCC(N)(CNCCNC2)CNCCNC3)cc1
InChIInChI=1S/C23H42N8O2/c1-33-21(32)20-4-2-19(3-5-20)12-31-23-16-28-9-6-25-13-22(24,14-26-7-10-29-17-23)15-27-8-11-30-18-23/h2-5,25-31H,6-18,24H2,1H3
InChIKeyMAYDTDATJKAOCR-UHFFFAOYSA-N
MW462.64 g/mol
LogP-2.44
Rot. Bonds4

About methyl 4-[[(8-amino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoate

methyl 4-[[(8-amino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoate (PubChem CID 68635022) has the molecular formula C23H42N8O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is methyl 4-[[(8-amino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(8-amino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoate
PubChem CID68635022
Molecular FormulaC23H42N8O2
Molecular Weight462.64 g/mol
Exact Mass462.34
IUPAC Namemethyl 4-[[(8-amino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC23CNCCNCC(N)(CNCCNC2)CNCCNC3)cc1
InChIInChI=1S/C23H42N8O2/c1-33-21(32)20-4-2-19(3-5-20)12-31-23-16-28-9-6-25-13-22(24,14-26-7-10-29-17-23)15-27-8-11-30-18-23/h2-5,25-31H,6-18,24H2,1H3
InChIKeyMAYDTDATJKAOCR-UHFFFAOYSA-N
XLogP-2.44
TPSA136.53 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 5-2.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[[(8-amino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(8-amino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(8-amino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoate (CID 68635022) is methyl 4-[[(8-amino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(8-amino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(8-amino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoate is COC(=O)c1ccc(CNC23CNCCNCC(N)(CNCCNC2)CNCCNC3)cc1.
What is the InChIKey of methyl 4-[[(8-amino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoate?
The InChIKey is MAYDTDATJKAOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N8O2/c1-33-21(32)20-4-2-19(3-5-20)12-31-23-16-28-9-6-25-13-22(24,14-26-7-10-29-17-23)15-27-8-11-30-18-23/h2-5,25-31H,6-18,24H2,1H3.
What are the key properties of methyl 4-[[(8-amino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoate?
methyl 4-[[(8-amino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoate has a molecular weight of 462.64 g/mol, XLogP of -2.44, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(8-amino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoate is sourced from PubChem (CID 68635022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).