4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one

C21H26N2O5 — CID 131892434

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
SMILESO=C1CC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C2(CCCC2)O1
InChIInChI=1S/C21H26N2O5/c24-19-12-16(21(28-19)5-1-2-6-21)20(25)23-9-7-22(8-10-23)13-15-3-4-17-18(11-15)27-14-26-17/h3-4,11,16H,1-2,5-10,12-14H2
InChIKeyGCZYHBJXWNKJQN-UHFFFAOYSA-N
MW386.45 g/mol
LogP1.94
Rot. Bonds3

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one (PubChem CID 131892434) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
PubChem CID131892434
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
SMILESO=C1CC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C2(CCCC2)O1
InChIInChI=1S/C21H26N2O5/c24-19-12-16(21(28-19)5-1-2-6-21)20(25)23-9-7-22(8-10-23)13-15-3-4-17-18(11-15)27-14-26-17/h3-4,11,16H,1-2,5-10,12-14H2
InChIKeyGCZYHBJXWNKJQN-UHFFFAOYSA-N
XLogP1.94
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one with MolForge

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Related Compounds

[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
[6-(1,3-benzodioxol-5-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 45171112
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
[6-(1,3-benzodioxol-5-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 45166261
(1S,6S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1149445
(1R,4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 98144027
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
CID 31489752
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 1076416
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R,3R)-2,2-dimethyl-3-(3-methylbut-2-enyl)cyclopropyl]methanone
CID 28695097
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
(1R,2S,3R,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557858
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylsulfonylazetidin-3-yl)methanone
CID 90513209

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one (CID 131892434) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one is O=C1CC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C2(CCCC2)O1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one?
The InChIKey is GCZYHBJXWNKJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c24-19-12-16(21(28-19)5-1-2-6-21)20(25)23-9-7-22(8-10-23)13-15-3-4-17-18(11-15)27-14-26-17/h3-4,11,16H,1-2,5-10,12-14H2.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one has a molecular weight of 386.45 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one is sourced from PubChem (CID 131892434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).