8-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C21H23N3O3 — CID 10948527

IUPAC8-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(Cc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C21H23N3O3/c25-20-21(24(14-22-20)17-4-2-1-3-5-17)8-10-23(11-9-21)13-16-6-7-18-19(12-16)27-15-26-18/h1-7,12H,8-11,13-15H2,(H,22,25)
InChIKeyHWOUIMXZGKRMNK-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.34
Rot. Bonds3

About 8-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 10948527) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID10948527
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name8-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(Cc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C21H23N3O3/c25-20-21(24(14-22-20)17-4-2-1-3-5-17)8-10-23(11-9-21)13-16-6-7-18-19(12-16)27-15-26-18/h1-7,12H,8-11,13-15H2,(H,22,25)
InChIKeyHWOUIMXZGKRMNK-UHFFFAOYSA-N
XLogP2.34
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(1-propylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea
CID 126696344
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 18574682
2-[8-(6-Chloro-benzo[1,3]dioxol-5-ylmethyl)-4-oxo-1-phenyl-1,3,8-triaza-spiro[4.5]dec-3-yl]-N-methyl-acetamide
CID 10004950
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 2622634
1-(1,3-Benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)urea
CID 6470253
3-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 2839673
3-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 2913839
2-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 3140567
2-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-thioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 3141141
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carboxamide
CID 675027
1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-1H-indole-2,3-dione
CID 1966642
8-(3-Phenoxy-benzyl)-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
CID 11811722

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 10948527) is 8-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCN(Cc1ccc3c(c1)OCO3)CC2.
What is the InChIKey of 8-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is HWOUIMXZGKRMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c25-20-21(24(14-22-20)17-4-2-1-3-5-17)8-10-23(11-9-21)13-16-6-7-18-19(12-16)27-15-26-18/h1-7,12H,8-11,13-15H2,(H,22,25).
What are the key properties of 8-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 365.43 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 10948527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).