N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride

C17H26Cl2N4O2 — CID 154890448

IUPACN-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride
SMILESCl.Cl.c1coc(-c2nc(CNC3CCC4(CCNCC4)CC3)no2)c1
InChIInChI=1S/C17H24N4O2.2ClH/c1-2-14(22-11-1)16-20-15(21-23-16)12-19-13-3-5-17(6-4-13)7-9-18-10-8-17;;/h1-2,11,13,18-19H,3-10,12H2;2*1H
InChIKeyNVFGRVUTUMOYPU-UHFFFAOYSA-N
MW389.33 g/mol
LogP3.58
Rot. Bonds4

About N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride

N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride (PubChem CID 154890448) has the molecular formula C17H26Cl2N4O2 and a molecular weight of 389.33 g/mol. Its IUPAC name is N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride.

Molecular Properties

Compound NameN-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride
PubChem CID154890448
Molecular FormulaC17H26Cl2N4O2
Molecular Weight389.33 g/mol
Exact Mass388.14
IUPAC NameN-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride
SMILESCl.Cl.c1coc(-c2nc(CNC3CCC4(CCNCC4)CC3)no2)c1
InChIInChI=1S/C17H24N4O2.2ClH/c1-2-14(22-11-1)16-20-15(21-23-16)12-19-13-3-5-17(6-4-13)7-9-18-10-8-17;;/h1-2,11,13,18-19H,3-10,12H2;2*1H
InChIKeyNVFGRVUTUMOYPU-UHFFFAOYSA-N
XLogP3.58
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride?
The IUPAC name of N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride (CID 154890448) is N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride.
What is the SMILES notation for N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride?
The canonical SMILES for N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride is Cl.Cl.c1coc(-c2nc(CNC3CCC4(CCNCC4)CC3)no2)c1.
What is the InChIKey of N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride?
The InChIKey is NVFGRVUTUMOYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2.2ClH/c1-2-14(22-11-1)16-20-15(21-23-16)12-19-13-3-5-17(6-4-13)7-9-18-10-8-17;;/h1-2,11,13,18-19H,3-10,12H2;2*1H.
What are the key properties of N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride?
N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride has a molecular weight of 389.33 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride is sourced from PubChem (CID 154890448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).