1-[4-(1-methylpyrazol-4-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]octan-1-one

C20H33N3O2 — CID 126815097

IUPAC1-[4-(1-methylpyrazol-4-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CC(c2cnn(C)c2)C2(CCOCC2)C1
InChIInChI=1S/C20H33N3O2/c1-3-4-5-6-7-8-19(24)23-15-18(17-13-21-22(2)14-17)20(16-23)9-11-25-12-10-20/h13-14,18H,3-12,15-16H2,1-2H3
InChIKeyBYMROOPLSUEXID-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.50
Rot. Bonds7

About 1-[4-(1-methylpyrazol-4-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]octan-1-one

1-[4-(1-methylpyrazol-4-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]octan-1-one (PubChem CID 126815097) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 1-[4-(1-methylpyrazol-4-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]octan-1-one.

Molecular Properties

Compound Name1-[4-(1-methylpyrazol-4-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]octan-1-one
PubChem CID126815097
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name1-[4-(1-methylpyrazol-4-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CC(c2cnn(C)c2)C2(CCOCC2)C1
InChIInChI=1S/C20H33N3O2/c1-3-4-5-6-7-8-19(24)23-15-18(17-13-21-22(2)14-17)20(16-23)9-11-25-12-10-20/h13-14,18H,3-12,15-16H2,1-2H3
InChIKeyBYMROOPLSUEXID-UHFFFAOYSA-N
XLogP3.50
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[4-(1-methylpyrazol-4-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]octan-1-one?
The IUPAC name of 1-[4-(1-methylpyrazol-4-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]octan-1-one (CID 126815097) is 1-[4-(1-methylpyrazol-4-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]octan-1-one.
What is the SMILES notation for 1-[4-(1-methylpyrazol-4-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]octan-1-one?
The canonical SMILES for 1-[4-(1-methylpyrazol-4-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]octan-1-one is CCCCCCCC(=O)N1CC(c2cnn(C)c2)C2(CCOCC2)C1.
What is the InChIKey of 1-[4-(1-methylpyrazol-4-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]octan-1-one?
The InChIKey is BYMROOPLSUEXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-3-4-5-6-7-8-19(24)23-15-18(17-13-21-22(2)14-17)20(16-23)9-11-25-12-10-20/h13-14,18H,3-12,15-16H2,1-2H3.
What are the key properties of 1-[4-(1-methylpyrazol-4-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]octan-1-one?
1-[4-(1-methylpyrazol-4-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]octan-1-one has a molecular weight of 347.50 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpyrazol-4-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]octan-1-one is sourced from PubChem (CID 126815097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).