8-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C25H31N3O3 — CID 25118086

IUPAC8-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCOc1ccc(CN2CCC3(CC2)N=C(c2ccccc2)NC3=O)cc1OCC(C)C
InChIInChI=1S/C25H31N3O3/c1-18(2)17-31-22-15-19(9-10-21(22)30-3)16-28-13-11-25(12-14-28)24(29)26-23(27-25)20-7-5-4-6-8-20/h4-10,15,18H,11-14,16-17H2,1-3H3,(H,26,27,29)
InChIKeyNYLJQXCFJDZUGS-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.64
Rot. Bonds7

About 8-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 25118086) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 8-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID25118086
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name8-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCOc1ccc(CN2CCC3(CC2)N=C(c2ccccc2)NC3=O)cc1OCC(C)C
InChIInChI=1S/C25H31N3O3/c1-18(2)17-31-22-15-19(9-10-21(22)30-3)16-28-13-11-25(12-14-28)24(29)26-23(27-25)20-7-5-4-6-8-20/h4-10,15,18H,11-14,16-17H2,1-3H3,(H,26,27,29)
InChIKeyNYLJQXCFJDZUGS-UHFFFAOYSA-N
XLogP3.64
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-[[3,5-di(propan-2-yloxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 25118089
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]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 25121958
8-[(5-methylthiophen-2-yl)methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 46997723
1-[1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]piperidin-4-yl]-2-[1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-1,2-bis(2-phenylpyrimidin-5-yl)hydrazine
CID 87608350
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
2-(3,4-dimethoxyphenyl)-1-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 69429779
1-[(3,4-dimethoxyphenyl)methyl]-4-methylpiperidin-4-amine
CID 82122424
1-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046318
1'-[(3,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one;hydrochloride
CID 171670041
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377

Frequently Asked Questions

What is the IUPAC name of 8-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 25118086) is 8-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is COc1ccc(CN2CCC3(CC2)N=C(c2ccccc2)NC3=O)cc1OCC(C)C.
What is the InChIKey of 8-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is NYLJQXCFJDZUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-18(2)17-31-22-15-19(9-10-21(22)30-3)16-28-13-11-25(12-14-28)24(29)26-23(27-25)20-7-5-4-6-8-20/h4-10,15,18H,11-14,16-17H2,1-3H3,(H,26,27,29).
What are the key properties of 8-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 421.54 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 25118086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).