1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one

C17H27N5O — CID 97495727

IUPAC1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESC=CCN1CCN(C)C2(CCN(Cc3nccn3C)CC2)C1=O
InChIInChI=1S/C17H27N5O/c1-4-8-22-13-12-20(3)17(16(22)23)5-9-21(10-6-17)14-15-18-7-11-19(15)2/h4,7,11H,1,5-6,8-10,12-14H2,2-3H3
InChIKeyYZEGMTFZMSVNIM-UHFFFAOYSA-N
MW317.44 g/mol
LogP0.71
Rot. Bonds4

About 1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one

1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97495727) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97495727
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESC=CCN1CCN(C)C2(CCN(Cc3nccn3C)CC2)C1=O
InChIInChI=1S/C17H27N5O/c1-4-8-22-13-12-20(3)17(16(22)23)5-9-21(10-6-17)14-15-18-7-11-19(15)2/h4,7,11H,1,5-6,8-10,12-14H2,2-3H3
InChIKeyYZEGMTFZMSVNIM-UHFFFAOYSA-N
XLogP0.71
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97495727) is 1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one is C=CCN1CCN(C)C2(CCN(Cc3nccn3C)CC2)C1=O.
What is the InChIKey of 1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is YZEGMTFZMSVNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-4-8-22-13-12-20(3)17(16(22)23)5-9-21(10-6-17)14-15-18-7-11-19(15)2/h4,7,11H,1,5-6,8-10,12-14H2,2-3H3.
What are the key properties of 1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one?
1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 317.44 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97495727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).