9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene

C24H33N3O3 — CID 135114118

IUPAC9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene
SMILESCOc1cccc(CN2CCC3(C=C(C)CCO3)CC2)c1OCCCn1ccnc1
InChIInChI=1S/C24H33N3O3/c1-20-7-16-30-24(17-20)8-12-26(13-9-24)18-21-5-3-6-22(28-2)23(21)29-15-4-11-27-14-10-25-19-27/h3,5-6,10,14,17,19H,4,7-9,11-13,15-16,18H2,1-2H3
InChIKeyVGMMJIPTRCYCHL-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.06
Rot. Bonds8

About 9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene

9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene (PubChem CID 135114118) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene.

Molecular Properties

Compound Name9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene
PubChem CID135114118
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene
SMILESCOc1cccc(CN2CCC3(C=C(C)CCO3)CC2)c1OCCCn1ccnc1
InChIInChI=1S/C24H33N3O3/c1-20-7-16-30-24(17-20)8-12-26(13-9-24)18-21-5-3-6-22(28-2)23(21)29-15-4-11-27-14-10-25-19-27/h3,5-6,10,14,17,19H,4,7-9,11-13,15-16,18H2,1-2H3
InChIKeyVGMMJIPTRCYCHL-UHFFFAOYSA-N
XLogP4.06
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(hydroxymethyl)-1-[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]piperidin-3-ol
CID 70739274
formic acid;(1S,8R)-9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155938192
N-[[2-(2-ethoxyethoxy)-3-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 54848998
N-[(2-ethoxy-3-methoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155511
1-[3-fluoro-2-(3-imidazol-1-ylpropoxy)phenyl]-N-methylmethanamine
CID 112608841
9-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane
CID 138386062
7-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
CID 156606110
N-[[3-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine
CID 115952959
[3-fluoro-2-(3-imidazol-1-ylpropoxy)phenyl]methanamine
CID 112608034
1-[3-[2,6-di(propan-2-yl)phenoxy]propyl]imidazole
CID 2852343
3-[4-[(3-methoxy-2-propoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 54856112
N-[[3-bromo-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]propan-2-amine
CID 61494565

Frequently Asked Questions

What is the IUPAC name of 9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene?
The IUPAC name of 9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene (CID 135114118) is 9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene.
What is the SMILES notation for 9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene?
The canonical SMILES for 9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene is COc1cccc(CN2CCC3(C=C(C)CCO3)CC2)c1OCCCn1ccnc1.
What is the InChIKey of 9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene?
The InChIKey is VGMMJIPTRCYCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-20-7-16-30-24(17-20)8-12-26(13-9-24)18-21-5-3-6-22(28-2)23(21)29-15-4-11-27-14-10-25-19-27/h3,5-6,10,14,17,19H,4,7-9,11-13,15-16,18H2,1-2H3.
What are the key properties of 9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene?
9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene has a molecular weight of 411.55 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene is sourced from PubChem (CID 135114118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).