4-(1H-imidazol-2-ylmethyl)-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one

C17H27N5O — CID 70759071

IUPAC4-(1H-imidazol-2-ylmethyl)-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESC=CCN1CCC2(CCC1=O)CN(Cc1ncc[nH]1)CCN2C
InChIInChI=1S/C17H27N5O/c1-3-9-22-10-6-17(5-4-16(22)23)14-21(12-11-20(17)2)13-15-18-7-8-19-15/h3,7-8H,1,4-6,9-14H2,2H3,(H,18,19)
InChIKeyKSLCLXBQFKUNCF-UHFFFAOYSA-N
MW317.44 g/mol
LogP1.09
Rot. Bonds4

About 4-(1H-imidazol-2-ylmethyl)-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one

4-(1H-imidazol-2-ylmethyl)-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 70759071) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 4-(1H-imidazol-2-ylmethyl)-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name4-(1H-imidazol-2-ylmethyl)-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID70759071
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name4-(1H-imidazol-2-ylmethyl)-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESC=CCN1CCC2(CCC1=O)CN(Cc1ncc[nH]1)CCN2C
InChIInChI=1S/C17H27N5O/c1-3-9-22-10-6-17(5-4-16(22)23)14-21(12-11-20(17)2)13-15-18-7-8-19-15/h3,7-8H,1,4-6,9-14H2,2H3,(H,18,19)
InChIKeyKSLCLXBQFKUNCF-UHFFFAOYSA-N
XLogP1.09
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-10-prop-2-enyl-4-(quinolin-4-ylmethyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70715822
(6S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97116135
(6R)-4-[(5-ethyl-2-pyridinyl)methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98809259
(6R)-1-methyl-4-[3-(2-methylimidazol-1-yl)propyl]-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98788959
(6R)-1-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98789048
(6S)-4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97130092
(6S)-1-methyl-4-(3-phenylpropyl)-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97132773
(6R)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98789067
(6S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97153896
4-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70718122
4-(6-cyclopropylpyrimidin-4-yl)-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72857942
4-(1-ethylpiperidin-4-yl)-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70731372

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-ylmethyl)-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 4-(1H-imidazol-2-ylmethyl)-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 70759071) is 4-(1H-imidazol-2-ylmethyl)-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 4-(1H-imidazol-2-ylmethyl)-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 4-(1H-imidazol-2-ylmethyl)-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one is C=CCN1CCC2(CCC1=O)CN(Cc1ncc[nH]1)CCN2C.
What is the InChIKey of 4-(1H-imidazol-2-ylmethyl)-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is KSLCLXBQFKUNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-3-9-22-10-6-17(5-4-16(22)23)14-21(12-11-20(17)2)13-15-18-7-8-19-15/h3,7-8H,1,4-6,9-14H2,2H3,(H,18,19).
What are the key properties of 4-(1H-imidazol-2-ylmethyl)-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
4-(1H-imidazol-2-ylmethyl)-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 317.44 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-2-ylmethyl)-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 70759071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).