oxan-2-ylmethyl 3-[2-(aminomethyl)-5-[3-(3-fluoro-1-methylpyridin-1-ium-4-yl)propanoyl]phenyl]benzoate

C29H32FN2O4+ — CID 123660940

IUPACoxan-2-ylmethyl 3-[2-(aminomethyl)-5-[3-(3-fluoro-1-methylpyridin-1-ium-4-yl)propanoyl]phenyl]benzoate
SMILESC[n+]1ccc(CCC(=O)c2ccc(CN)c(-c3cccc(C(=O)OCC4CCCCO4)c3)c2)c(F)c1
InChIInChI=1S/C29H32FN2O4/c1-32-13-12-20(27(30)18-32)10-11-28(33)22-8-9-24(17-31)26(16-22)21-5-4-6-23(15-21)29(34)36-19-25-7-2-3-14-35-25/h4-6,8-9,12-13,15-16,18,25H,2-3,7,10-11,14,17,19,31H2,1H3/q+1
InChIKeyRKRXXFSHHINRMX-UHFFFAOYSA-N
MW491.58 g/mol
LogP4.32
Rot. Bonds9

About oxan-2-ylmethyl 3-[2-(aminomethyl)-5-[3-(3-fluoro-1-methylpyridin-1-ium-4-yl)propanoyl]phenyl]benzoate

oxan-2-ylmethyl 3-[2-(aminomethyl)-5-[3-(3-fluoro-1-methylpyridin-1-ium-4-yl)propanoyl]phenyl]benzoate (PubChem CID 123660940) has the molecular formula C29H32FN2O4+ and a molecular weight of 491.58 g/mol. Its IUPAC name is oxan-2-ylmethyl 3-[2-(aminomethyl)-5-[3-(3-fluoro-1-methylpyridin-1-ium-4-yl)propanoyl]phenyl]benzoate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 3-[2-(aminomethyl)-5-[3-(3-fluoro-1-methylpyridin-1-ium-4-yl)propanoyl]phenyl]benzoate
PubChem CID123660940
Molecular FormulaC29H32FN2O4+
Molecular Weight491.58 g/mol
Exact Mass491.23
IUPAC Nameoxan-2-ylmethyl 3-[2-(aminomethyl)-5-[3-(3-fluoro-1-methylpyridin-1-ium-4-yl)propanoyl]phenyl]benzoate
SMILESC[n+]1ccc(CCC(=O)c2ccc(CN)c(-c3cccc(C(=O)OCC4CCCCO4)c3)c2)c(F)c1
InChIInChI=1S/C29H32FN2O4/c1-32-13-12-20(27(30)18-32)10-11-28(33)22-8-9-24(17-31)26(16-22)21-5-4-6-23(15-21)29(34)36-19-25-7-2-3-14-35-25/h4-6,8-9,12-13,15-16,18,25H,2-3,7,10-11,14,17,19,31H2,1H3/q+1
InChIKeyRKRXXFSHHINRMX-UHFFFAOYSA-N
XLogP4.32
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Sovesudil
CID 68245749
Methyl 6-pyridin-3-yl-2-naphthoate
CID 11594132
Ethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115401
Methyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate
CID 71282961
Methyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 53379585
Methyl 4-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 53379691
2-Methoxyethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115438
Cyclohexyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115454
Pentyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115472
Butyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115480
Propyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115506
Cyclohexylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115627

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 3-[2-(aminomethyl)-5-[3-(3-fluoro-1-methylpyridin-1-ium-4-yl)propanoyl]phenyl]benzoate?
The IUPAC name of oxan-2-ylmethyl 3-[2-(aminomethyl)-5-[3-(3-fluoro-1-methylpyridin-1-ium-4-yl)propanoyl]phenyl]benzoate (CID 123660940) is oxan-2-ylmethyl 3-[2-(aminomethyl)-5-[3-(3-fluoro-1-methylpyridin-1-ium-4-yl)propanoyl]phenyl]benzoate.
What is the SMILES notation for oxan-2-ylmethyl 3-[2-(aminomethyl)-5-[3-(3-fluoro-1-methylpyridin-1-ium-4-yl)propanoyl]phenyl]benzoate?
The canonical SMILES for oxan-2-ylmethyl 3-[2-(aminomethyl)-5-[3-(3-fluoro-1-methylpyridin-1-ium-4-yl)propanoyl]phenyl]benzoate is C[n+]1ccc(CCC(=O)c2ccc(CN)c(-c3cccc(C(=O)OCC4CCCCO4)c3)c2)c(F)c1.
What is the InChIKey of oxan-2-ylmethyl 3-[2-(aminomethyl)-5-[3-(3-fluoro-1-methylpyridin-1-ium-4-yl)propanoyl]phenyl]benzoate?
The InChIKey is RKRXXFSHHINRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN2O4/c1-32-13-12-20(27(30)18-32)10-11-28(33)22-8-9-24(17-31)26(16-22)21-5-4-6-23(15-21)29(34)36-19-25-7-2-3-14-35-25/h4-6,8-9,12-13,15-16,18,25H,2-3,7,10-11,14,17,19,31H2,1H3/q+1.
What are the key properties of oxan-2-ylmethyl 3-[2-(aminomethyl)-5-[3-(3-fluoro-1-methylpyridin-1-ium-4-yl)propanoyl]phenyl]benzoate?
oxan-2-ylmethyl 3-[2-(aminomethyl)-5-[3-(3-fluoro-1-methylpyridin-1-ium-4-yl)propanoyl]phenyl]benzoate has a molecular weight of 491.58 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 3-[2-(aminomethyl)-5-[3-(3-fluoro-1-methylpyridin-1-ium-4-yl)propanoyl]phenyl]benzoate is sourced from PubChem (CID 123660940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).