1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane

C16H28N4O2 — CID 97396281

IUPAC1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane
SMILESCOCCN1CCOCC12CCN(Cc1ccn(C)n1)CC2
InChIInChI=1S/C16H28N4O2/c1-18-6-3-15(17-18)13-19-7-4-16(5-8-19)14-22-12-10-20(16)9-11-21-2/h3,6H,4-5,7-14H2,1-2H3
InChIKeyZHTCECMYLCLOOD-UHFFFAOYSA-N
MW308.43 g/mol
LogP0.73
Rot. Bonds5

About 1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane

1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane (PubChem CID 97396281) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane
PubChem CID97396281
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane
SMILESCOCCN1CCOCC12CCN(Cc1ccn(C)n1)CC2
InChIInChI=1S/C16H28N4O2/c1-18-6-3-15(17-18)13-19-7-4-16(5-8-19)14-22-12-10-20(16)9-11-21-2/h3,6H,4-5,7-14H2,1-2H3
InChIKeyZHTCECMYLCLOOD-UHFFFAOYSA-N
XLogP0.73
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane?
The IUPAC name of 1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane (CID 97396281) is 1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane?
The canonical SMILES for 1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane is COCCN1CCOCC12CCN(Cc1ccn(C)n1)CC2.
What is the InChIKey of 1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane?
The InChIKey is ZHTCECMYLCLOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-18-6-3-15(17-18)13-19-7-4-16(5-8-19)14-22-12-10-20(16)9-11-21-2/h3,6H,4-5,7-14H2,1-2H3.
What are the key properties of 1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane?
1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane has a molecular weight of 308.43 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 97396281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).