4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride

C18H32Cl2N4O — CID 154920746

IUPAC4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride
SMILESCl.Cl.c1cnn(CC2CCN(C3CCOC4(CCNCC4)C3)CC2)c1
InChIInChI=1S/C18H30N4O.2ClH/c1-7-20-22(10-1)15-16-2-11-21(12-3-16)17-4-13-23-18(14-17)5-8-19-9-6-18;;/h1,7,10,16-17,19H,2-6,8-9,11-15H2;2*1H
InChIKeyYPEJCTQQHUQLCS-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.74
Rot. Bonds3

About 4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride

4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride (PubChem CID 154920746) has the molecular formula C18H32Cl2N4O and a molecular weight of 391.39 g/mol. Its IUPAC name is 4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride.

Molecular Properties

Compound Name4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride
PubChem CID154920746
Molecular FormulaC18H32Cl2N4O
Molecular Weight391.39 g/mol
Exact Mass390.20
IUPAC Name4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride
SMILESCl.Cl.c1cnn(CC2CCN(C3CCOC4(CCNCC4)C3)CC2)c1
InChIInChI=1S/C18H30N4O.2ClH/c1-7-20-22(10-1)15-16-2-11-21(12-3-16)17-4-13-23-18(14-17)5-8-19-9-6-18;;/h1,7,10,16-17,19H,2-6,8-9,11-15H2;2*1H
InChIKeyYPEJCTQQHUQLCS-UHFFFAOYSA-N
XLogP2.74
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride?
The IUPAC name of 4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride (CID 154920746) is 4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride.
What is the SMILES notation for 4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride?
The canonical SMILES for 4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride is Cl.Cl.c1cnn(CC2CCN(C3CCOC4(CCNCC4)C3)CC2)c1.
What is the InChIKey of 4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride?
The InChIKey is YPEJCTQQHUQLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.2ClH/c1-7-20-22(10-1)15-16-2-11-21(12-3-16)17-4-13-23-18(14-17)5-8-19-9-6-18;;/h1,7,10,16-17,19H,2-6,8-9,11-15H2;2*1H.
What are the key properties of 4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride?
4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride has a molecular weight of 391.39 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride is sourced from PubChem (CID 154920746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).