2'-heptylspiro[5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3,1'-cyclopentane]-1-one

C17H30N2O — CID 166061927

IUPAC2'-heptylspiro[5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3,1'-cyclopentane]-1-one
SMILESCCCCCCCC1CCCC12NC(=O)C1CCCN12
InChIInChI=1S/C17H30N2O/c1-2-3-4-5-6-9-14-10-7-12-17(14)18-16(20)15-11-8-13-19(15)17/h14-15H,2-13H2,1H3,(H,18,20)
InChIKeyYOWMYHACCBYKMR-UHFFFAOYSA-N
MW278.44 g/mol
LogP3.44
Rot. Bonds6

About 2'-heptylspiro[5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3,1'-cyclopentane]-1-one

2'-heptylspiro[5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3,1'-cyclopentane]-1-one (PubChem CID 166061927) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 2'-heptylspiro[5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3,1'-cyclopentane]-1-one.

Molecular Properties

Compound Name2'-heptylspiro[5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3,1'-cyclopentane]-1-one
PubChem CID166061927
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name2'-heptylspiro[5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3,1'-cyclopentane]-1-one
SMILESCCCCCCCC1CCCC12NC(=O)C1CCCN12
InChIInChI=1S/C17H30N2O/c1-2-3-4-5-6-9-14-10-7-12-17(14)18-16(20)15-11-8-13-19(15)17/h14-15H,2-13H2,1H3,(H,18,20)
InChIKeyYOWMYHACCBYKMR-UHFFFAOYSA-N
XLogP3.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(7aS)-spiro[5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3,1'-cyclopentane]-1-one
CID 166448251
4-octylspiro[4.5]decane
CID 139968258
(8aS)-1',1'-dimethylspiro[2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,4'-cyclohexane]-1-one
CID 96594376
5-hexadecyl-2-oxaspiro[3.5]nonane-1,3-dione
CID 54188835
cis-(3R,4S)-3-hexyl-4-propylcyclopentan-1-one
CID 134987220
4,7-didodecyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 141093259
2-heptyl-1,1-dimethylcycloundecane
CID 174977900
3-hexylpyrrolidine-2,5-dione;hydrochloride
CID 70281671
3-decyl-1-methylpiperidin-2-one
CID 175348950
1-ethenyl-2-hexylcyclopentan-1-ol
CID 118116896
3-dodecyl-2,2,6,6-tetramethylpiperidine
CID 173069280
1-cyclopropyl-2-pentylcyclopentan-1-ol
CID 118117047

Frequently Asked Questions

What is the IUPAC name of 2'-heptylspiro[5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3,1'-cyclopentane]-1-one?
The IUPAC name of 2'-heptylspiro[5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3,1'-cyclopentane]-1-one (CID 166061927) is 2'-heptylspiro[5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3,1'-cyclopentane]-1-one.
What is the SMILES notation for 2'-heptylspiro[5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3,1'-cyclopentane]-1-one?
The canonical SMILES for 2'-heptylspiro[5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3,1'-cyclopentane]-1-one is CCCCCCCC1CCCC12NC(=O)C1CCCN12.
What is the InChIKey of 2'-heptylspiro[5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3,1'-cyclopentane]-1-one?
The InChIKey is YOWMYHACCBYKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-2-3-4-5-6-9-14-10-7-12-17(14)18-16(20)15-11-8-13-19(15)17/h14-15H,2-13H2,1H3,(H,18,20).
What are the key properties of 2'-heptylspiro[5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3,1'-cyclopentane]-1-one?
2'-heptylspiro[5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3,1'-cyclopentane]-1-one has a molecular weight of 278.44 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-heptylspiro[5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3,1'-cyclopentane]-1-one is sourced from PubChem (CID 166061927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).