(2,5-dimethylpyrazol-3-yl)-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

C18H29N3O4 — CID 91918116

IUPAC(2,5-dimethylpyrazol-3-yl)-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESCOCCOC1CCOC2(CCN(C(=O)c3cc(C)nn3C)CC2)C1
InChIInChI=1S/C18H29N3O4/c1-14-12-16(20(2)19-14)17(22)21-7-5-18(6-8-21)13-15(4-9-25-18)24-11-10-23-3/h12,15H,4-11,13H2,1-3H3
InChIKeyOYJKFDYTPRGRJB-UHFFFAOYSA-N
MW351.45 g/mol
LogP1.55
Rot. Bonds5

About (2,5-dimethylpyrazol-3-yl)-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

(2,5-dimethylpyrazol-3-yl)-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (PubChem CID 91918116) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2,5-dimethylpyrazol-3-yl)-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylpyrazol-3-yl)-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
PubChem CID91918116
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name(2,5-dimethylpyrazol-3-yl)-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESCOCCOC1CCOC2(CCN(C(=O)c3cc(C)nn3C)CC2)C1
InChIInChI=1S/C18H29N3O4/c1-14-12-16(20(2)19-14)17(22)21-7-5-18(6-8-21)13-15(4-9-25-18)24-11-10-23-3/h12,15H,4-11,13H2,1-3H3
InChIKeyOYJKFDYTPRGRJB-UHFFFAOYSA-N
XLogP1.55
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylpyrazol-3-yl)-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of (2,5-dimethylpyrazol-3-yl)-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (CID 91918116) is (2,5-dimethylpyrazol-3-yl)-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for (2,5-dimethylpyrazol-3-yl)-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for (2,5-dimethylpyrazol-3-yl)-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is COCCOC1CCOC2(CCN(C(=O)c3cc(C)nn3C)CC2)C1.
What is the InChIKey of (2,5-dimethylpyrazol-3-yl)-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is OYJKFDYTPRGRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-14-12-16(20(2)19-14)17(22)21-7-5-18(6-8-21)13-15(4-9-25-18)24-11-10-23-3/h12,15H,4-11,13H2,1-3H3.
What are the key properties of (2,5-dimethylpyrazol-3-yl)-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
(2,5-dimethylpyrazol-3-yl)-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 351.45 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylpyrazol-3-yl)-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 91918116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).