4-(1,3-benzodioxol-5-ylmethyl)-8-(furan-2-carbonyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one

C21H23N3O5 — CID 83273209

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-8-(furan-2-carbonyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC1NC2(CCN(C(=O)c3ccco3)CC2)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C21H23N3O5/c1-14-19(25)24(12-15-4-5-16-18(11-15)29-13-28-16)21(22-14)6-8-23(9-7-21)20(26)17-3-2-10-27-17/h2-5,10-11,14,22H,6-9,12-13H2,1H3
InChIKeyXXCLYUGKNZRTKJ-UHFFFAOYSA-N
MW397.43 g/mol
LogP1.96
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylmethyl)-8-(furan-2-carbonyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one

4-(1,3-benzodioxol-5-ylmethyl)-8-(furan-2-carbonyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 83273209) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-8-(furan-2-carbonyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-8-(furan-2-carbonyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID83273209
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-8-(furan-2-carbonyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC1NC2(CCN(C(=O)c3ccco3)CC2)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C21H23N3O5/c1-14-19(25)24(12-15-4-5-16-18(11-15)29-13-28-16)21(22-14)6-8-23(9-7-21)20(26)17-3-2-10-27-17/h2-5,10-11,14,22H,6-9,12-13H2,1H3
InChIKeyXXCLYUGKNZRTKJ-UHFFFAOYSA-N
XLogP1.96
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(1,3-benzodioxole-5-carbonyl)-4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823704
(2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dichlorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145356
8-benzoyl-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823935
8-(2-fluorobenzoyl)-4-[(4-fluorophenyl)methyl]-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823164
8-(1,3-benzodioxole-5-carbonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 51070903
8-(furan-2-carbonyl)-4-(2-methylbutyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 42824576
(2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145418
N-[[1-[[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylfuran-2-carboxamide
CID 4664541
3-azaspiro[5.5]undecan-3-yl(furan-2-yl)methanone
CID 62867411
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198583
1-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 91955462
furan-2-yl-[2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone
CID 3234982

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-8-(furan-2-carbonyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-8-(furan-2-carbonyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 83273209) is 4-(1,3-benzodioxol-5-ylmethyl)-8-(furan-2-carbonyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-8-(furan-2-carbonyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-8-(furan-2-carbonyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one is CC1NC2(CCN(C(=O)c3ccco3)CC2)N(Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-8-(furan-2-carbonyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is XXCLYUGKNZRTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-14-19(25)24(12-15-4-5-16-18(11-15)29-13-28-16)21(22-14)6-8-23(9-7-21)20(26)17-3-2-10-27-17/h2-5,10-11,14,22H,6-9,12-13H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-8-(furan-2-carbonyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
4-(1,3-benzodioxol-5-ylmethyl)-8-(furan-2-carbonyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 397.43 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-8-(furan-2-carbonyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 83273209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).