methyl 5-[4-[2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)acetyl]phenoxy]pentanoate

C20H29N4O4+ — CID 58036081

IUPACmethyl 5-[4-[2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)acetyl]phenoxy]pentanoate
SMILESCOC(=O)CCCCOc1ccc(C(=O)C[N+]23CN4CN(CN(C4)C2)C3)cc1
InChIInChI=1S/C20H29N4O4/c1-27-20(26)4-2-3-9-28-18-7-5-17(6-8-18)19(25)10-24-14-21-11-22(15-24)13-23(12-21)16-24/h5-8H,2-4,9-16H2,1H3/q+1
InChIKeyKABXIHWBIXYINJ-UHFFFAOYSA-N
MW389.48 g/mol
LogP1.10
Rot. Bonds9

About methyl 5-[4-[2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)acetyl]phenoxy]pentanoate

methyl 5-[4-[2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)acetyl]phenoxy]pentanoate (PubChem CID 58036081) has the molecular formula C20H29N4O4+ and a molecular weight of 389.48 g/mol. Its IUPAC name is methyl 5-[4-[2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)acetyl]phenoxy]pentanoate.

Molecular Properties

Compound Namemethyl 5-[4-[2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)acetyl]phenoxy]pentanoate
PubChem CID58036081
Molecular FormulaC20H29N4O4+
Molecular Weight389.48 g/mol
Exact Mass389.22
IUPAC Namemethyl 5-[4-[2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)acetyl]phenoxy]pentanoate
SMILESCOC(=O)CCCCOc1ccc(C(=O)C[N+]23CN4CN(CN(C4)C2)C3)cc1
InChIInChI=1S/C20H29N4O4/c1-27-20(26)4-2-3-9-28-18-7-5-17(6-8-18)19(25)10-24-14-21-11-22(15-24)13-23(12-21)16-24/h5-8H,2-4,9-16H2,1H3/q+1
InChIKeyKABXIHWBIXYINJ-UHFFFAOYSA-N
XLogP1.10
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl 5-[4-[2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)acetyl]phenoxy]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 11-(4-iodophenoxy)undecanoate
CID 58773804
2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 15085990
methyl 10-[4-(4-hydroxyphenyl)phenoxy]decanoate
CID 139088543
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
methyl 3-(4-carbamoylphenoxy)propanoate
CID 28879864
methyl 11-(4-phenyldiazenylphenoxy)undecanoate
CID 151541407
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
methyl 4-(5-octoxy-5-oxopentoxy)benzoate
CID 101216766
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
CID 158222033
methyl 4-[4-(4-iodophenyl)phenoxy]butanoate
CID 43378252
methyl 4-[4-[[[2-(methylamino)acetyl]amino]methyl]phenoxy]butanoate
CID 119787949
methyl 4-(4-piperazin-1-ylphenoxy)butanoate
CID 115410755

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)acetyl]phenoxy]pentanoate?
The IUPAC name of methyl 5-[4-[2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)acetyl]phenoxy]pentanoate (CID 58036081) is methyl 5-[4-[2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)acetyl]phenoxy]pentanoate.
What is the SMILES notation for methyl 5-[4-[2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)acetyl]phenoxy]pentanoate?
The canonical SMILES for methyl 5-[4-[2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)acetyl]phenoxy]pentanoate is COC(=O)CCCCOc1ccc(C(=O)C[N+]23CN4CN(CN(C4)C2)C3)cc1.
What is the InChIKey of methyl 5-[4-[2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)acetyl]phenoxy]pentanoate?
The InChIKey is KABXIHWBIXYINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N4O4/c1-27-20(26)4-2-3-9-28-18-7-5-17(6-8-18)19(25)10-24-14-21-11-22(15-24)13-23(12-21)16-24/h5-8H,2-4,9-16H2,1H3/q+1.
What are the key properties of methyl 5-[4-[2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)acetyl]phenoxy]pentanoate?
methyl 5-[4-[2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)acetyl]phenoxy]pentanoate has a molecular weight of 389.48 g/mol, XLogP of 1.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)acetyl]phenoxy]pentanoate is sourced from PubChem (CID 58036081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).