2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C22H32N4O3 — CID 10668712

IUPAC2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCOc1ccccc1N1CCN(CCCCN2CC(=O)N3CCCC3C2=O)CC1
InChIInChI=1S/C22H32N4O3/c1-29-20-9-3-2-7-18(20)24-15-13-23(14-16-24)10-4-5-11-25-17-21(27)26-12-6-8-19(26)22(25)28/h2-3,7,9,19H,4-6,8,10-17H2,1H3
InChIKeyPXWDTKCHRUMJRT-UHFFFAOYSA-N
MW400.52 g/mol
LogP1.43
Rot. Bonds7

About 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 10668712) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID10668712
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCOc1ccccc1N1CCN(CCCCN2CC(=O)N3CCCC3C2=O)CC1
InChIInChI=1S/C22H32N4O3/c1-29-20-9-3-2-7-18(20)24-15-13-23(14-16-24)10-4-5-11-25-17-21(27)26-12-6-8-19(26)22(25)28/h2-3,7,9,19H,4-6,8,10-17H2,1H3
InChIKeyPXWDTKCHRUMJRT-UHFFFAOYSA-N
XLogP1.43
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Related Compounds

8-(2-(4-(2-Methoxyphenyl)-1-piperazinyl)ethyl)-8-azaspiro(4.5)decane-7,9-dione
CID 2419
Bmy-7378
CID 210172
Rwj-69736
CID 9866614
1-(4-(4-(2-Methoxyphenyl)-1-piperazinyl)butyl)-2,5-pyrrolidinedione
CID 3994476
Rwj-38063
CID 9887378
1-(4-(4-Phenyl-1-piperazinyl)butyl)indolin-2-one
CID 10667433
Rwj-68141
CID 44390756
3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione
CID 44586524
Acetamide, 2-oxo-2-(1-pyrrolidinyl)-N-(2-methoxyphenyl)-
CID 550974
3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-1,3-benzoxazole-2(3H)-thione
CID 4572191
2-{4-[4-(2-phenoxyphenyl)-1-piperazinyl]butyl}tetrahydroimidazo[1,5-a]pyridine-1,3(2H,5H)-dione
CID 10718893
8-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-8-aza-spiro[4.5]decan-7-one
CID 11303253

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 10668712) is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is COc1ccccc1N1CCN(CCCCN2CC(=O)N3CCCC3C2=O)CC1.
What is the InChIKey of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is PXWDTKCHRUMJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-29-20-9-3-2-7-18(20)24-15-13-23(14-16-24)10-4-5-11-25-17-21(27)26-12-6-8-19(26)22(25)28/h2-3,7,9,19H,4-6,8,10-17H2,1H3.
What are the key properties of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 400.52 g/mol, XLogP of 1.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 10668712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).