8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3-methylphenyl)-3-oxa-1,8-diazaspiro[4.5]decan-2-one

C26H27N5O2 — CID 59929896

IUPAC8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3-methylphenyl)-3-oxa-1,8-diazaspiro[4.5]decan-2-one
SMILES[C-]#[N+]c1ccc(Cn2cncc2CN2CCC3(CC2)COC(=O)N3c2cccc(C)c2)cc1
InChIInChI=1S/C26H27N5O2/c1-20-4-3-5-23(14-20)31-25(32)33-18-26(31)10-12-29(13-11-26)17-24-15-28-19-30(24)16-21-6-8-22(27-2)9-7-21/h3-9,14-15,19H,10-13,16-18H2,1H3
InChIKeyHLJNIFRMLBAQPI-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.78
Rot. Bonds5

About 8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3-methylphenyl)-3-oxa-1,8-diazaspiro[4.5]decan-2-one

8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3-methylphenyl)-3-oxa-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 59929896) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3-methylphenyl)-3-oxa-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3-methylphenyl)-3-oxa-1,8-diazaspiro[4.5]decan-2-one
PubChem CID59929896
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3-methylphenyl)-3-oxa-1,8-diazaspiro[4.5]decan-2-one
SMILES[C-]#[N+]c1ccc(Cn2cncc2CN2CCC3(CC2)COC(=O)N3c2cccc(C)c2)cc1
InChIInChI=1S/C26H27N5O2/c1-20-4-3-5-23(14-20)31-25(32)33-18-26(31)10-12-29(13-11-26)17-24-15-28-19-30(24)16-21-6-8-22(27-2)9-7-21/h3-9,14-15,19H,10-13,16-18H2,1H3
InChIKeyHLJNIFRMLBAQPI-UHFFFAOYSA-N
XLogP4.78
TPSA54.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decane-1,3-dione
CID 59929897
1-(3-chlorophenyl)-4-[[3-[(4-methylphenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one
CID 118908260
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-(3-methylanilino)piperidine-4-carboxamide
CID 21193195
(5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one
CID 59914399
1-benzyl-4-[(3-benzylimidazol-4-yl)methyl]piperazine
CID 154747305
5-[(4-isocyanophenyl)methyl]-1-[(4-phenylphenyl)methyl]imidazole
CID 54110123
[4-(hydroxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone
CID 20664668
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile
CID 21193423
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 21193274
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
CID 59885528
(5S)-5-butyl-1-(2,3-dimethylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one
CID 177106029
1-(3-chlorophenyl)-4-[[3-[(4-isocyano-3-pyridin-3-yloxyphenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one
CID 59872576

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3-methylphenyl)-3-oxa-1,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3-methylphenyl)-3-oxa-1,8-diazaspiro[4.5]decan-2-one (CID 59929896) is 8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3-methylphenyl)-3-oxa-1,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3-methylphenyl)-3-oxa-1,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3-methylphenyl)-3-oxa-1,8-diazaspiro[4.5]decan-2-one is [C-]#[N+]c1ccc(Cn2cncc2CN2CCC3(CC2)COC(=O)N3c2cccc(C)c2)cc1.
What is the InChIKey of 8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3-methylphenyl)-3-oxa-1,8-diazaspiro[4.5]decan-2-one?
The InChIKey is HLJNIFRMLBAQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-20-4-3-5-23(14-20)31-25(32)33-18-26(31)10-12-29(13-11-26)17-24-15-28-19-30(24)16-21-6-8-22(27-2)9-7-21/h3-9,14-15,19H,10-13,16-18H2,1H3.
What are the key properties of 8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3-methylphenyl)-3-oxa-1,8-diazaspiro[4.5]decan-2-one?
8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3-methylphenyl)-3-oxa-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 441.54 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3-methylphenyl)-3-oxa-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 59929896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).