3-hexyl-8-(1-methylpyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C18H28N4O3 — CID 70716389

IUPAC3-hexyl-8-(1-methylpyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCCCCN1CC2(CCN(C(=O)c3cnn(C)c3)CC2)OC1=O
InChIInChI=1S/C18H28N4O3/c1-3-4-5-6-9-22-14-18(25-17(22)24)7-10-21(11-8-18)16(23)15-12-19-20(2)13-15/h12-13H,3-11,14H2,1-2H3
InChIKeyAYIRFJSBQAJUOM-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.43
Rot. Bonds6

About 3-hexyl-8-(1-methylpyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-hexyl-8-(1-methylpyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 70716389) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-hexyl-8-(1-methylpyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-hexyl-8-(1-methylpyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID70716389
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name3-hexyl-8-(1-methylpyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCCCCN1CC2(CCN(C(=O)c3cnn(C)c3)CC2)OC1=O
InChIInChI=1S/C18H28N4O3/c1-3-4-5-6-9-22-14-18(25-17(22)24)7-10-21(11-8-18)16(23)15-12-19-20(2)13-15/h12-13H,3-11,14H2,1-2H3
InChIKeyAYIRFJSBQAJUOM-UHFFFAOYSA-N
XLogP2.43
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-hexyl-8-(1-methylpyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-hexyl-8-(1-methylpyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 70716389) is 3-hexyl-8-(1-methylpyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-hexyl-8-(1-methylpyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-hexyl-8-(1-methylpyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCCCCCN1CC2(CCN(C(=O)c3cnn(C)c3)CC2)OC1=O.
What is the InChIKey of 3-hexyl-8-(1-methylpyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is AYIRFJSBQAJUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-3-4-5-6-9-22-14-18(25-17(22)24)7-10-21(11-8-18)16(23)15-12-19-20(2)13-15/h12-13H,3-11,14H2,1-2H3.
What are the key properties of 3-hexyl-8-(1-methylpyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-hexyl-8-(1-methylpyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 348.45 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-8-(1-methylpyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70716389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).