1-[8-(2-ethylpyrazole-3-carbonyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone

C18H28N4O3 — CID 91910543

IUPAC1-[8-(2-ethylpyrazole-3-carbonyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCCn1nccc1C(=O)N1CCC2(CC1)CN(C(C)=O)CC2COC
InChIInChI=1S/C18H28N4O3/c1-4-22-16(5-8-19-22)17(24)20-9-6-18(7-10-20)13-21(14(2)23)11-15(18)12-25-3/h5,8,15H,4,6-7,9-13H2,1-3H3
InChIKeyOKVQZWQGCFUDBH-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.25
Rot. Bonds4

About 1-[8-(2-ethylpyrazole-3-carbonyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone

1-[8-(2-ethylpyrazole-3-carbonyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone (PubChem CID 91910543) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[8-(2-ethylpyrazole-3-carbonyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone.

Molecular Properties

Compound Name1-[8-(2-ethylpyrazole-3-carbonyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
PubChem CID91910543
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name1-[8-(2-ethylpyrazole-3-carbonyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCCn1nccc1C(=O)N1CCC2(CC1)CN(C(C)=O)CC2COC
InChIInChI=1S/C18H28N4O3/c1-4-22-16(5-8-19-22)17(24)20-9-6-18(7-10-20)13-21(14(2)23)11-15(18)12-25-3/h5,8,15H,4,6-7,9-13H2,1-3H3
InChIKeyOKVQZWQGCFUDBH-UHFFFAOYSA-N
XLogP1.25
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(2-ethylpyrazole-3-carbonyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The IUPAC name of 1-[8-(2-ethylpyrazole-3-carbonyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone (CID 91910543) is 1-[8-(2-ethylpyrazole-3-carbonyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone.
What is the SMILES notation for 1-[8-(2-ethylpyrazole-3-carbonyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The canonical SMILES for 1-[8-(2-ethylpyrazole-3-carbonyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone is CCn1nccc1C(=O)N1CCC2(CC1)CN(C(C)=O)CC2COC.
What is the InChIKey of 1-[8-(2-ethylpyrazole-3-carbonyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The InChIKey is OKVQZWQGCFUDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-4-22-16(5-8-19-22)17(24)20-9-6-18(7-10-20)13-21(14(2)23)11-15(18)12-25-3/h5,8,15H,4,6-7,9-13H2,1-3H3.
What are the key properties of 1-[8-(2-ethylpyrazole-3-carbonyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
1-[8-(2-ethylpyrazole-3-carbonyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone has a molecular weight of 348.45 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2-ethylpyrazole-3-carbonyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone is sourced from PubChem (CID 91910543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).