methyl 4-[[3-oxo-8-(2-phenylacetyl)-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate

C24H27N3O4 — CID 67166092

IUPACmethyl 4-[[3-oxo-8-(2-phenylacetyl)-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)CNC23CCN(C(=O)Cc2ccccc2)CC3)cc1
InChIInChI=1S/C24H27N3O4/c1-31-23(30)20-9-7-19(8-10-20)17-27-22(29)16-25-24(27)11-13-26(14-12-24)21(28)15-18-5-3-2-4-6-18/h2-10,25H,11-17H2,1H3
InChIKeyYWBWFDNJXWXXJO-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.97
Rot. Bonds5

About methyl 4-[[3-oxo-8-(2-phenylacetyl)-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate

methyl 4-[[3-oxo-8-(2-phenylacetyl)-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate (PubChem CID 67166092) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl 4-[[3-oxo-8-(2-phenylacetyl)-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-oxo-8-(2-phenylacetyl)-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate
PubChem CID67166092
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Namemethyl 4-[[3-oxo-8-(2-phenylacetyl)-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)CNC23CCN(C(=O)Cc2ccccc2)CC3)cc1
InChIInChI=1S/C24H27N3O4/c1-31-23(30)20-9-7-19(8-10-20)17-27-22(29)16-25-24(27)11-13-26(14-12-24)21(28)15-18-5-3-2-4-6-18/h2-10,25H,11-17H2,1H3
InChIKeyYWBWFDNJXWXXJO-UHFFFAOYSA-N
XLogP1.97
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[3-oxo-8-(2-phenylacetyl)-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate with MolForge

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Related Compounds

4-benzyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 46195333
4-benzyl-3-oxo-N-pyridin-3-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 72943364
methyl 4-[[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl]benzoate
CID 42481434
methyl 1'-[2-(4-chlorophenyl)acetyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate
CID 163399263
2-benzyl-8-[2-(4-methoxyphenyl)acetyl]-4-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 67164883
4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one;ethane
CID 143985173
methyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 26535461
methyl 4-[(3-oxospiro[isoindole-1,4'-piperidine]-2-yl)methyl]benzoate
CID 139460074
methyl 4-[4-[2-(4-hydroxyphenyl)acetyl]piperazin-1-yl]benzoate
CID 70711272
methyl 4-[[2-[2-(4-chlorophenyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]benzoate
CID 170787480
methyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
CID 109002062
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
CID 23724015

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-oxo-8-(2-phenylacetyl)-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-oxo-8-(2-phenylacetyl)-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate (CID 67166092) is methyl 4-[[3-oxo-8-(2-phenylacetyl)-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-oxo-8-(2-phenylacetyl)-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-oxo-8-(2-phenylacetyl)-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)CNC23CCN(C(=O)Cc2ccccc2)CC3)cc1.
What is the InChIKey of methyl 4-[[3-oxo-8-(2-phenylacetyl)-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate?
The InChIKey is YWBWFDNJXWXXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-31-23(30)20-9-7-19(8-10-20)17-27-22(29)16-25-24(27)11-13-26(14-12-24)21(28)15-18-5-3-2-4-6-18/h2-10,25H,11-17H2,1H3.
What are the key properties of methyl 4-[[3-oxo-8-(2-phenylacetyl)-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate?
methyl 4-[[3-oxo-8-(2-phenylacetyl)-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate has a molecular weight of 421.50 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-oxo-8-(2-phenylacetyl)-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate is sourced from PubChem (CID 67166092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).