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

C24H25N3O6 — CID 42823704

IUPAC8-(1,3-benzodioxole-5-carbonyl)-4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC1NC2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C24H25N3O6/c1-15-22(28)27(12-16-2-4-18-20(10-16)32-13-30-18)24(25-15)6-8-26(9-7-24)23(29)17-3-5-19-21(11-17)33-14-31-19/h2-5,10-11,15,25H,6-9,12-14H2,1H3
InChIKeyODBHAKNHOHRRLE-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.10
Rot. Bonds3

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

8-(1,3-benzodioxole-5-carbonyl)-4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 42823704) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is 8-(1,3-benzodioxole-5-carbonyl)-4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(1,3-benzodioxole-5-carbonyl)-4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID42823704
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Name8-(1,3-benzodioxole-5-carbonyl)-4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC1NC2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C24H25N3O6/c1-15-22(28)27(12-16-2-4-18-20(10-16)32-13-30-18)24(25-15)6-8-26(9-7-24)23(29)17-3-5-19-21(11-17)33-14-31-19/h2-5,10-11,15,25H,6-9,12-14H2,1H3
InChIKeyODBHAKNHOHRRLE-UHFFFAOYSA-N
XLogP2.10
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-8-(furan-2-carbonyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 83273209
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
(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-(1,3-benzodioxole-5-carbonyl)-4-cyclopropyl-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 51070904
8-(2-fluorobenzoyl)-4-[(4-fluorophenyl)methyl]-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823164
1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406160
1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251925
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
(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

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxole-5-carbonyl)-4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 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) is 8-(1,3-benzodioxole-5-carbonyl)-4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(1,3-benzodioxole-5-carbonyl)-4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(1,3-benzodioxole-5-carbonyl)-4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one is CC1NC2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)N(Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 8-(1,3-benzodioxole-5-carbonyl)-4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is ODBHAKNHOHRRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-15-22(28)27(12-16-2-4-18-20(10-16)32-13-30-18)24(25-15)6-8-26(9-7-24)23(29)17-3-5-19-21(11-17)33-14-31-19/h2-5,10-11,15,25H,6-9,12-14H2,1H3.
What are the key properties of 8-(1,3-benzodioxole-5-carbonyl)-4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
8-(1,3-benzodioxole-5-carbonyl)-4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 451.48 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxole-5-carbonyl)-4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 42823704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).