[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone

C22H26N8O3 — CID 90557801

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone
SMILESCCn1nnc2c(N3CC(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)C3)ncnc21
InChIInChI=1S/C22H26N8O3/c1-2-30-21-19(25-26-30)20(23-13-24-21)29-11-16(12-29)22(31)28-7-5-27(6-8-28)10-15-3-4-17-18(9-15)33-14-32-17/h3-4,9,13,16H,2,5-8,10-12,14H2,1H3
InChIKeyMXWOTITZVUXHPT-UHFFFAOYSA-N
MW450.50 g/mol
LogP0.75
Rot. Bonds5

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone (PubChem CID 90557801) has the molecular formula C22H26N8O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone
PubChem CID90557801
Molecular FormulaC22H26N8O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone
SMILESCCn1nnc2c(N3CC(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)C3)ncnc21
InChIInChI=1S/C22H26N8O3/c1-2-30-21-19(25-26-30)20(23-13-24-21)29-11-16(12-29)22(31)28-7-5-27(6-8-28)10-15-3-4-17-18(9-15)33-14-32-17/h3-4,9,13,16H,2,5-8,10-12,14H2,1H3
InChIKeyMXWOTITZVUXHPT-UHFFFAOYSA-N
XLogP0.75
TPSA101.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylsulfonylazetidin-3-yl)methanone
CID 90513209
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 113005145
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone
CID 121118732
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone
CID 90604523
(1S,6S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1149445
2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-4-methylpyrido[2,3-b]pyrazin-3-one
CID 50781610
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3R)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone
CID 95073386
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
CID 31489752
(1R,2S,3R,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557858

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone (CID 90557801) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone is CCn1nnc2c(N3CC(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)C3)ncnc21.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone?
The InChIKey is MXWOTITZVUXHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O3/c1-2-30-21-19(25-26-30)20(23-13-24-21)29-11-16(12-29)22(31)28-7-5-27(6-8-28)10-15-3-4-17-18(9-15)33-14-32-17/h3-4,9,13,16H,2,5-8,10-12,14H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone has a molecular weight of 450.50 g/mol, XLogP of 0.75, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone is sourced from PubChem (CID 90557801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).