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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Related Compounds

4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride
CID 154920865
1-(4-oxaspiro[2.5]octan-7-yl)piperazine
CID 82399396
1-(5-oxaspiro[3.5]nonan-8-yl)-1,4-diazepane
CID 79905033
(1R,2R)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
CID 31192833
N-(6-azaspiro[2.5]octan-2-yl)-4-(pyrazol-1-ylmethyl)piperidine-1-carboxamide
CID 138034866
1-[9-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]ethanone
CID 56704217
9-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride
CID 154920877
[4-(1-oxa-9-azaspiro[5.5]undecan-4-yl)piperazin-1-yl]-phenylmethanone
CID 146040357
[1-(2,6-dioxaspiro[4.5]decan-9-yl)piperidin-4-yl]methanol
CID 79919762
4-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride
CID 154920458
N-[[1-(1,9-dioxaspiro[5.5]undecan-4-yl)piperidin-4-yl]methyl]ethanamine
CID 79910833
N-(2-pyrazol-1-ylethyl)-1-oxaspiro[5.5]undecan-4-amine
CID 79895292

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).