9-[(1-methylimidazol-2-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[5.5]undecan-2-one

C17H26N4O — CID 97385560

IUPAC9-[(1-methylimidazol-2-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[5.5]undecan-2-one
SMILESC=CCN1C(=O)CCCC12CCN(Cc1nccn1C)CC2
InChIInChI=1S/C17H26N4O/c1-3-10-21-16(22)5-4-6-17(21)7-11-20(12-8-17)14-15-18-9-13-19(15)2/h3,9,13H,1,4-8,10-12,14H2,2H3
InChIKeyMIXCCTSBEKFTHJ-UHFFFAOYSA-N
MW302.42 g/mol
LogP1.95
Rot. Bonds4

About 9-[(1-methylimidazol-2-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[5.5]undecan-2-one

9-[(1-methylimidazol-2-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[5.5]undecan-2-one (PubChem CID 97385560) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 9-[(1-methylimidazol-2-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[(1-methylimidazol-2-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[5.5]undecan-2-one
PubChem CID97385560
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name9-[(1-methylimidazol-2-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[5.5]undecan-2-one
SMILESC=CCN1C(=O)CCCC12CCN(Cc1nccn1C)CC2
InChIInChI=1S/C17H26N4O/c1-3-10-21-16(22)5-4-6-17(21)7-11-20(12-8-17)14-15-18-9-13-19(15)2/h3,9,13H,1,4-8,10-12,14H2,2H3
InChIKeyMIXCCTSBEKFTHJ-UHFFFAOYSA-N
XLogP1.95
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.95
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 9-[(1-methylimidazol-2-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[(1-methylimidazol-2-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[5.5]undecan-2-one (CID 97385560) is 9-[(1-methylimidazol-2-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-[(1-methylimidazol-2-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[(1-methylimidazol-2-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[5.5]undecan-2-one is C=CCN1C(=O)CCCC12CCN(Cc1nccn1C)CC2.
What is the InChIKey of 9-[(1-methylimidazol-2-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is MIXCCTSBEKFTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-3-10-21-16(22)5-4-6-17(21)7-11-20(12-8-17)14-15-18-9-13-19(15)2/h3,9,13H,1,4-8,10-12,14H2,2H3.
What are the key properties of 9-[(1-methylimidazol-2-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[5.5]undecan-2-one?
9-[(1-methylimidazol-2-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 302.42 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-methylimidazol-2-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 97385560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).