8-(1,3-benzodioxole-5-carbonyl)-4-cyclopropyl-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one

C22H29N3O4 — CID 51070904

IUPAC8-(1,3-benzodioxole-5-carbonyl)-4-cyclopropyl-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(C)CC1NC2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)N(C2CC2)C1=O
InChIInChI=1S/C22H29N3O4/c1-14(2)11-17-21(27)25(16-4-5-16)22(23-17)7-9-24(10-8-22)20(26)15-3-6-18-19(12-15)29-13-28-18/h3,6,12,14,16-17,23H,4-5,7-11,13H2,1-2H3
InChIKeyBMAAYMNKCIQWTJ-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.36
Rot. Bonds4

About 8-(1,3-benzodioxole-5-carbonyl)-4-cyclopropyl-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one

8-(1,3-benzodioxole-5-carbonyl)-4-cyclopropyl-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 51070904) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 8-(1,3-benzodioxole-5-carbonyl)-4-cyclopropyl-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(1,3-benzodioxole-5-carbonyl)-4-cyclopropyl-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID51070904
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name8-(1,3-benzodioxole-5-carbonyl)-4-cyclopropyl-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(C)CC1NC2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)N(C2CC2)C1=O
InChIInChI=1S/C22H29N3O4/c1-14(2)11-17-21(27)25(16-4-5-16)22(23-17)7-9-24(10-8-22)20(26)15-3-6-18-19(12-15)29-13-28-18/h3,6,12,14,16-17,23H,4-5,7-11,13H2,1-2H3
InChIKeyBMAAYMNKCIQWTJ-UHFFFAOYSA-N
XLogP2.36
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(1,3-benzodioxole-5-carbonyl)-4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823704
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone
CID 129370589
9-(1,3-benzodioxole-5-carbonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079128
(2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146333
9-(1,3-benzodioxole-5-carbonyl)-3-ethyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079165
1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251925
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-methylbutan-1-one
CID 42896626
1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406160
1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80546008

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxole-5-carbonyl)-4-cyclopropyl-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(1,3-benzodioxole-5-carbonyl)-4-cyclopropyl-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one (CID 51070904) is 8-(1,3-benzodioxole-5-carbonyl)-4-cyclopropyl-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(1,3-benzodioxole-5-carbonyl)-4-cyclopropyl-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(1,3-benzodioxole-5-carbonyl)-4-cyclopropyl-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one is CC(C)CC1NC2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)N(C2CC2)C1=O.
What is the InChIKey of 8-(1,3-benzodioxole-5-carbonyl)-4-cyclopropyl-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is BMAAYMNKCIQWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-14(2)11-17-21(27)25(16-4-5-16)22(23-17)7-9-24(10-8-22)20(26)15-3-6-18-19(12-15)29-13-28-18/h3,6,12,14,16-17,23H,4-5,7-11,13H2,1-2H3.
What are the key properties of 8-(1,3-benzodioxole-5-carbonyl)-4-cyclopropyl-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one?
8-(1,3-benzodioxole-5-carbonyl)-4-cyclopropyl-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 399.49 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxole-5-carbonyl)-4-cyclopropyl-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 51070904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).