acetic acid;[6-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone

C21H34N6O6 — CID 171321646

IUPACacetic acid;[6-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(=O)O.CC(=O)O.CN1CCN(C(=O)c2cncc(N3CC4CNCC4(CO)C3)n2)CC1
InChIInChI=1S/C17H26N6O2.2C2H4O2/c1-21-2-4-22(5-3-21)16(25)14-7-18-8-15(20-14)23-9-13-6-19-10-17(13,11-23)12-24;2*1-2(3)4/h7-8,13,19,24H,2-6,9-12H2,1H3;2*1H3,(H,3,4)
InChIKeyZTLATLZDJTZAOP-UHFFFAOYSA-N
MW466.54 g/mol
LogP-0.94
Rot. Bonds3

About acetic acid;[6-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone

acetic acid;[6-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 171321646) has the molecular formula C21H34N6O6 and a molecular weight of 466.54 g/mol. Its IUPAC name is acetic acid;[6-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Nameacetic acid;[6-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID171321646
Molecular FormulaC21H34N6O6
Molecular Weight466.54 g/mol
Exact Mass466.25
IUPAC Nameacetic acid;[6-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(=O)O.CC(=O)O.CN1CCN(C(=O)c2cncc(N3CC4CNCC4(CO)C3)n2)CC1
InChIInChI=1S/C17H26N6O2.2C2H4O2/c1-21-2-4-22(5-3-21)16(25)14-7-18-8-15(20-14)23-9-13-6-19-10-17(13,11-23)12-24;2*1-2(3)4/h7-8,13,19,24H,2-6,9-12H2,1H3;2*1H3,(H,3,4)
InChIKeyZTLATLZDJTZAOP-UHFFFAOYSA-N
XLogP-0.94
TPSA159.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze acetic acid;[6-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

(1S,5R)-3-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 166623222
2-ethyl-8-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
CID 72866242
[6-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 154816938
[6-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 155919678
[6-[(9aR)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 124814484
(4-methylpiperazin-1-yl)-[6-(4-propan-2-yl-1,4-diazepan-1-yl)pyrazin-2-yl]methanone
CID 134709347
[6-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 138379040
[2-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 164692926
N-tert-butyl-2-[4-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]piperazin-1-yl]acetamide
CID 134714431
[6-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 165427430
[6-[3-(3-methylphenoxy)azetidin-1-yl]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 134703286
piperidin-1-yl-(6-piperidin-1-ylpyrazin-2-yl)methanone
CID 165345728

Frequently Asked Questions

What is the IUPAC name of acetic acid;[6-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of acetic acid;[6-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 171321646) is acetic acid;[6-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for acetic acid;[6-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for acetic acid;[6-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone is CC(=O)O.CC(=O)O.CN1CCN(C(=O)c2cncc(N3CC4CNCC4(CO)C3)n2)CC1.
What is the InChIKey of acetic acid;[6-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is ZTLATLZDJTZAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2.2C2H4O2/c1-21-2-4-22(5-3-21)16(25)14-7-18-8-15(20-14)23-9-13-6-19-10-17(13,11-23)12-24;2*1-2(3)4/h7-8,13,19,24H,2-6,9-12H2,1H3;2*1H3,(H,3,4).
What are the key properties of acetic acid;[6-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone?
acetic acid;[6-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 466.54 g/mol, XLogP of -0.94, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[6-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 171321646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).