4-[(3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)methyl]-1-methylpyrrole-2-carbonitrile

C20H30N4O2 — CID 70735007

IUPAC4-[(3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCCCCCCN1CC2(CCN(Cc3cc(C#N)n(C)c3)CC2)OC1=O
InChIInChI=1S/C20H30N4O2/c1-3-4-5-6-9-24-16-20(26-19(24)25)7-10-23(11-8-20)15-17-12-18(13-21)22(2)14-17/h12,14H,3-11,15-16H2,1-2H3
InChIKeyBRKUKQBTYGAMDA-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.26
Rot. Bonds7

About 4-[(3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)methyl]-1-methylpyrrole-2-carbonitrile

4-[(3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 70735007) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 4-[(3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID70735007
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name4-[(3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCCCCCCN1CC2(CCN(Cc3cc(C#N)n(C)c3)CC2)OC1=O
InChIInChI=1S/C20H30N4O2/c1-3-4-5-6-9-24-16-20(26-19(24)25)7-10-23(11-8-20)15-17-12-18(13-21)22(2)14-17/h12,14H,3-11,15-16H2,1-2H3
InChIKeyBRKUKQBTYGAMDA-UHFFFAOYSA-N
XLogP3.26
TPSA61.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.26
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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Related Compounds

8-[(2-ethylpyrimidin-5-yl)methyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70707070
3-hexyl-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70774905
3-hexyl-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70740474
3-hexyl-8-[(2R)-2-hydroxy-2-phenylacetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70718560
8-[2-(azepan-1-yl)acetyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70744928
3-hexyl-8-(1-methylpyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70716389
(4R)-8-[(5-cyano-1-methylpyrrol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97124838
4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1-methylpyrrole-2-carbonitrile
CID 72853756
4-[[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid
CID 70776773
4-[[(5S)-7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl]-1-methylpyrrole-2-carbonitrile
CID 97149326
3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70746992
2-[[3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 70743685

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)methyl]-1-methylpyrrole-2-carbonitrile (CID 70735007) is 4-[(3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)methyl]-1-methylpyrrole-2-carbonitrile is CCCCCCN1CC2(CCN(Cc3cc(C#N)n(C)c3)CC2)OC1=O.
What is the InChIKey of 4-[(3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is BRKUKQBTYGAMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-3-4-5-6-9-24-16-20(26-19(24)25)7-10-23(11-8-20)15-17-12-18(13-21)22(2)14-17/h12,14H,3-11,15-16H2,1-2H3.
What are the key properties of 4-[(3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)methyl]-1-methylpyrrole-2-carbonitrile?
4-[(3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 358.49 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 70735007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).