8-[(1-ethylpyrazol-4-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

C20H34N4O — CID 70779868

IUPAC8-[(1-ethylpyrazol-4-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCn1cc(CN2CCCC3(CCC(=O)N(CCC(C)C)C3)C2)cn1
InChIInChI=1S/C20H34N4O/c1-4-24-14-18(12-21-24)13-22-10-5-8-20(15-22)9-6-19(25)23(16-20)11-7-17(2)3/h12,14,17H,4-11,13,15-16H2,1-3H3
InChIKeyOQCOAUUBUHIASR-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.15
Rot. Bonds6

About 8-[(1-ethylpyrazol-4-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

8-[(1-ethylpyrazol-4-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70779868) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 8-[(1-ethylpyrazol-4-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name8-[(1-ethylpyrazol-4-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70779868
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name8-[(1-ethylpyrazol-4-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCn1cc(CN2CCCC3(CCC(=O)N(CCC(C)C)C3)C2)cn1
InChIInChI=1S/C20H34N4O/c1-4-24-14-18(12-21-24)13-22-10-5-8-20(15-22)9-6-19(25)23(16-20)11-7-17(2)3/h12,14,17H,4-11,13,15-16H2,1-3H3
InChIKeyOQCOAUUBUHIASR-UHFFFAOYSA-N
XLogP3.15
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-ethylpyrazol-4-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 8-[(1-ethylpyrazol-4-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70779868) is 8-[(1-ethylpyrazol-4-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 8-[(1-ethylpyrazol-4-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 8-[(1-ethylpyrazol-4-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one is CCn1cc(CN2CCCC3(CCC(=O)N(CCC(C)C)C3)C2)cn1.
What is the InChIKey of 8-[(1-ethylpyrazol-4-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is OQCOAUUBUHIASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-4-24-14-18(12-21-24)13-22-10-5-8-20(15-22)9-6-19(25)23(16-20)11-7-17(2)3/h12,14,17H,4-11,13,15-16H2,1-3H3.
What are the key properties of 8-[(1-ethylpyrazol-4-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
8-[(1-ethylpyrazol-4-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 346.52 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-ethylpyrazol-4-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70779868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).