8-[[3,5-di(propan-2-yloxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C26H33N3O3 — CID 25118089

IUPAC8-[[3,5-di(propan-2-yloxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC(C)Oc1cc(CN2CCC3(CC2)N=C(c2ccccc2)NC3=O)cc(OC(C)C)c1
InChIInChI=1S/C26H33N3O3/c1-18(2)31-22-14-20(15-23(16-22)32-19(3)4)17-29-12-10-26(11-13-29)25(30)27-24(28-26)21-8-6-5-7-9-21/h5-9,14-16,18-19H,10-13,17H2,1-4H3,(H,27,28,30)
InChIKeyWSMJSEKHZADCAF-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.17
Rot. Bonds7

About 8-[[3,5-di(propan-2-yloxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[[3,5-di(propan-2-yloxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 25118089) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 8-[[3,5-di(propan-2-yloxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[[3,5-di(propan-2-yloxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID25118089
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name8-[[3,5-di(propan-2-yloxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC(C)Oc1cc(CN2CCC3(CC2)N=C(c2ccccc2)NC3=O)cc(OC(C)C)c1
InChIInChI=1S/C26H33N3O3/c1-18(2)31-22-14-20(15-23(16-22)32-19(3)4)17-29-12-10-26(11-13-29)25(30)27-24(28-26)21-8-6-5-7-9-21/h5-9,14-16,18-19H,10-13,17H2,1-4H3,(H,27,28,30)
InChIKeyWSMJSEKHZADCAF-UHFFFAOYSA-N
XLogP4.17
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-[(3,5-diethoxy-4-fluorophenyl)methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 25118090
8-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 25118086
8-[(5-methylthiophen-2-yl)methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 46997723
8-tert-butyl-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 59165790
2-(dimethylamino)-8-[(4-propan-2-yloxy-3-prop-2-enylphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 131897028
N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-4-phenyl-1,3-oxazol-2-amine
CID 25132684
N-[1-[(3-methoxy-5-phenylphenyl)methyl]-4-methylpiperidin-4-yl]acetamide
CID 134807420
3-amino-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107320746
2-(1-benzyl-4-hydroxypiperidin-4-yl)-N-(4-propan-2-yloxyphenyl)propanamide
CID 91162499
2-(dimethylamino)-8-[(2R)-2-phenylpropyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 95046372
2-methoxy-1-[9-[(3-propan-2-yloxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
CID 56903739
4-[(2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)methyl]-N-pyridin-3-ylbenzamide
CID 50958785

Frequently Asked Questions

What is the IUPAC name of 8-[[3,5-di(propan-2-yloxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[[3,5-di(propan-2-yloxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 25118089) is 8-[[3,5-di(propan-2-yloxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[[3,5-di(propan-2-yloxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[[3,5-di(propan-2-yloxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CC(C)Oc1cc(CN2CCC3(CC2)N=C(c2ccccc2)NC3=O)cc(OC(C)C)c1.
What is the InChIKey of 8-[[3,5-di(propan-2-yloxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is WSMJSEKHZADCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-18(2)31-22-14-20(15-23(16-22)32-19(3)4)17-29-12-10-26(11-13-29)25(30)27-24(28-26)21-8-6-5-7-9-21/h5-9,14-16,18-19H,10-13,17H2,1-4H3,(H,27,28,30).
What are the key properties of 8-[[3,5-di(propan-2-yloxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[[3,5-di(propan-2-yloxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 435.57 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3,5-di(propan-2-yloxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 25118089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).