azepan-1-yl-[(3R)-1-(furan-2-ylmethyl)piperidin-1-ium-3-yl]methanone

C17H27N2O2+ — CID 1398985

IUPACazepan-1-yl-[(3R)-1-(furan-2-ylmethyl)piperidin-1-ium-3-yl]methanone
SMILESO=C([C@@H]1CCC[NH+](Cc2ccco2)C1)N1CCCCCC1
InChIInChI=1S/C17H26N2O2/c20-17(19-10-3-1-2-4-11-19)15-7-5-9-18(13-15)14-16-8-6-12-21-16/h6,8,12,15H,1-5,7,9-11,13-14H2/p+1/t15-/m1/s1
InChIKeyWORFDAODWCDIGJ-OAHLLOKOSA-O
MW291.41 g/mol
LogP1.48
Rot. Bonds3

About azepan-1-yl-[(3R)-1-(furan-2-ylmethyl)piperidin-1-ium-3-yl]methanone

azepan-1-yl-[(3R)-1-(furan-2-ylmethyl)piperidin-1-ium-3-yl]methanone (PubChem CID 1398985) has the molecular formula C17H27N2O2+ and a molecular weight of 291.41 g/mol. Its IUPAC name is azepan-1-yl-[(3R)-1-(furan-2-ylmethyl)piperidin-1-ium-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[(3R)-1-(furan-2-ylmethyl)piperidin-1-ium-3-yl]methanone
PubChem CID1398985
Molecular FormulaC17H27N2O2+
Molecular Weight291.41 g/mol
Exact Mass291.21
IUPAC Nameazepan-1-yl-[(3R)-1-(furan-2-ylmethyl)piperidin-1-ium-3-yl]methanone
SMILESO=C([C@@H]1CCC[NH+](Cc2ccco2)C1)N1CCCCCC1
InChIInChI=1S/C17H26N2O2/c20-17(19-10-3-1-2-4-11-19)15-7-5-9-18(13-15)14-16-8-6-12-21-16/h6,8,12,15H,1-5,7,9-11,13-14H2/p+1/t15-/m1/s1
InChIKeyWORFDAODWCDIGJ-OAHLLOKOSA-O
XLogP1.48
TPSA37.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze azepan-1-yl-[(3R)-1-(furan-2-ylmethyl)piperidin-1-ium-3-yl]methanone 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

azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7472159
azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 4746131
[(3S)-1-(naphthalen-1-ylmethyl)piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344787
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344773
[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 4746691
azepan-1-yl-[1-(1H-indol-3-ylmethyl)piperidin-1-ium-3-yl]methanone
CID 4746245
azepan-1-yl-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]methanone
CID 7344238
[(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
CID 6937903
[1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
CID 44662902
2-hydroxy-2-oxoacetate;[1-[(4-methylphenyl)methyl]piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
CID 44661843
azepan-1-yl-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]piperidin-1-ium-3-yl]methanone
CID 7114273
pyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7026485

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[(3R)-1-(furan-2-ylmethyl)piperidin-1-ium-3-yl]methanone?
The IUPAC name of azepan-1-yl-[(3R)-1-(furan-2-ylmethyl)piperidin-1-ium-3-yl]methanone (CID 1398985) is azepan-1-yl-[(3R)-1-(furan-2-ylmethyl)piperidin-1-ium-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[(3R)-1-(furan-2-ylmethyl)piperidin-1-ium-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[(3R)-1-(furan-2-ylmethyl)piperidin-1-ium-3-yl]methanone is O=C([C@@H]1CCC[NH+](Cc2ccco2)C1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[(3R)-1-(furan-2-ylmethyl)piperidin-1-ium-3-yl]methanone?
The InChIKey is WORFDAODWCDIGJ-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H26N2O2/c20-17(19-10-3-1-2-4-11-19)15-7-5-9-18(13-15)14-16-8-6-12-21-16/h6,8,12,15H,1-5,7,9-11,13-14H2/p+1/t15-/m1/s1.
What are the key properties of azepan-1-yl-[(3R)-1-(furan-2-ylmethyl)piperidin-1-ium-3-yl]methanone?
azepan-1-yl-[(3R)-1-(furan-2-ylmethyl)piperidin-1-ium-3-yl]methanone has a molecular weight of 291.41 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[(3R)-1-(furan-2-ylmethyl)piperidin-1-ium-3-yl]methanone is sourced from PubChem (CID 1398985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).