2-(3-methylbut-2-enyl)-8-[3-(2-methylimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

C20H30N4O2 — CID 72838620

IUPAC2-(3-methylbut-2-enyl)-8-[3-(2-methylimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCC(C)=CCN1CC2(CCN(C(=O)CCn3ccnc3C)CC2)CC1=O
InChIInChI=1S/C20H30N4O2/c1-16(2)4-9-24-15-20(14-19(24)26)6-11-23(12-7-20)18(25)5-10-22-13-8-21-17(22)3/h4,8,13H,5-7,9-12,14-15H2,1-3H3
InChIKeyHPPPTHJXLZRPNI-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.39
Rot. Bonds5

About 2-(3-methylbut-2-enyl)-8-[3-(2-methylimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

2-(3-methylbut-2-enyl)-8-[3-(2-methylimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 72838620) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-(3-methylbut-2-enyl)-8-[3-(2-methylimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-(3-methylbut-2-enyl)-8-[3-(2-methylimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
PubChem CID72838620
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name2-(3-methylbut-2-enyl)-8-[3-(2-methylimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCC(C)=CCN1CC2(CCN(C(=O)CCn3ccnc3C)CC2)CC1=O
InChIInChI=1S/C20H30N4O2/c1-16(2)4-9-24-15-20(14-19(24)26)6-11-23(12-7-20)18(25)5-10-22-13-8-21-17(22)3/h4,8,13H,5-7,9-12,14-15H2,1-3H3
InChIKeyHPPPTHJXLZRPNI-UHFFFAOYSA-N
XLogP2.39
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-enyl)-8-[3-(2-methylimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 2-(3-methylbut-2-enyl)-8-[3-(2-methylimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one (CID 72838620) is 2-(3-methylbut-2-enyl)-8-[3-(2-methylimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-(3-methylbut-2-enyl)-8-[3-(2-methylimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-(3-methylbut-2-enyl)-8-[3-(2-methylimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one is CC(C)=CCN1CC2(CCN(C(=O)CCn3ccnc3C)CC2)CC1=O.
What is the InChIKey of 2-(3-methylbut-2-enyl)-8-[3-(2-methylimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is HPPPTHJXLZRPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-16(2)4-9-24-15-20(14-19(24)26)6-11-23(12-7-20)18(25)5-10-22-13-8-21-17(22)3/h4,8,13H,5-7,9-12,14-15H2,1-3H3.
What are the key properties of 2-(3-methylbut-2-enyl)-8-[3-(2-methylimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one?
2-(3-methylbut-2-enyl)-8-[3-(2-methylimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 358.49 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enyl)-8-[3-(2-methylimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 72838620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).