2-ethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione

C16H23N5O4S — CID 91911336

IUPAC2-ethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione
SMILESCCN1C(=O)C2CC3(CCN(S(=O)(=O)c4cn(C)cn4)CC3)CN2C1=O
InChIInChI=1S/C16H23N5O4S/c1-3-20-14(22)12-8-16(10-21(12)15(20)23)4-6-19(7-5-16)26(24,25)13-9-18(2)11-17-13/h9,11-12H,3-8,10H2,1-2H3
InChIKeyOKNHJQGNNBRXNP-UHFFFAOYSA-N
MW381.46 g/mol
LogP0.25
Rot. Bonds3

About 2-ethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione

2-ethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione (PubChem CID 91911336) has the molecular formula C16H23N5O4S and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-ethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione.

Molecular Properties

Compound Name2-ethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione
PubChem CID91911336
Molecular FormulaC16H23N5O4S
Molecular Weight381.46 g/mol
Exact Mass381.15
IUPAC Name2-ethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione
SMILESCCN1C(=O)C2CC3(CCN(S(=O)(=O)c4cn(C)cn4)CC3)CN2C1=O
InChIInChI=1S/C16H23N5O4S/c1-3-20-14(22)12-8-16(10-21(12)15(20)23)4-6-19(7-5-16)26(24,25)13-9-18(2)11-17-13/h9,11-12H,3-8,10H2,1-2H3
InChIKeyOKNHJQGNNBRXNP-UHFFFAOYSA-N
XLogP0.25
TPSA95.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione?
The IUPAC name of 2-ethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione (CID 91911336) is 2-ethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione.
What is the SMILES notation for 2-ethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione?
The canonical SMILES for 2-ethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione is CCN1C(=O)C2CC3(CCN(S(=O)(=O)c4cn(C)cn4)CC3)CN2C1=O.
What is the InChIKey of 2-ethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione?
The InChIKey is OKNHJQGNNBRXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O4S/c1-3-20-14(22)12-8-16(10-21(12)15(20)23)4-6-19(7-5-16)26(24,25)13-9-18(2)11-17-13/h9,11-12H,3-8,10H2,1-2H3.
What are the key properties of 2-ethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione?
2-ethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione has a molecular weight of 381.46 g/mol, XLogP of 0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione is sourced from PubChem (CID 91911336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).