(3aS,6aS)-5-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one

C19H28N4O — CID 171906519

IUPAC(3aS,6aS)-5-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
SMILESO=C1C[C@H]2CN(CCN3CCN(Cc4ccccc4)CC3)C[C@H]2N1
InChIInChI=1S/C19H28N4O/c24-19-12-17-14-23(15-18(17)20-19)11-8-21-6-9-22(10-7-21)13-16-4-2-1-3-5-16/h1-5,17-18H,6-15H2,(H,20,24)/t17-,18+/m0/s1
InChIKeyRRKPVJLEIVMOJJ-ZWKOTPCHSA-N
MW328.46 g/mol
LogP0.62
Rot. Bonds5

About (3aS,6aS)-5-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one

(3aS,6aS)-5-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one (PubChem CID 171906519) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is (3aS,6aS)-5-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one.

Molecular Properties

Compound Name(3aS,6aS)-5-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
PubChem CID171906519
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name(3aS,6aS)-5-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
SMILESO=C1C[C@H]2CN(CCN3CCN(Cc4ccccc4)CC3)C[C@H]2N1
InChIInChI=1S/C19H28N4O/c24-19-12-17-14-23(15-18(17)20-19)11-8-21-6-9-22(10-7-21)13-16-4-2-1-3-5-16/h1-5,17-18H,6-15H2,(H,20,24)/t17-,18+/m0/s1
InChIKeyRRKPVJLEIVMOJJ-ZWKOTPCHSA-N
XLogP0.62
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-5-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one with MolForge

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Related Compounds

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CID 146046516
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
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(3aS,6aS)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 154570847
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CID 70581599
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CID 170698594
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CID 124526956
1-benzyl-4-(2-methylsulfonylethyl)piperazine
CID 78787270
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
4-(4-benzylpiperazin-1-yl)butan-2-one;ethane
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1-benzylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The IUPAC name of (3aS,6aS)-5-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one (CID 171906519) is (3aS,6aS)-5-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one.
What is the SMILES notation for (3aS,6aS)-5-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The canonical SMILES for (3aS,6aS)-5-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one is O=C1C[C@H]2CN(CCN3CCN(Cc4ccccc4)CC3)C[C@H]2N1.
What is the InChIKey of (3aS,6aS)-5-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The InChIKey is RRKPVJLEIVMOJJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H28N4O/c24-19-12-17-14-23(15-18(17)20-19)11-8-21-6-9-22(10-7-21)13-16-4-2-1-3-5-16/h1-5,17-18H,6-15H2,(H,20,24)/t17-,18+/m0/s1.
What are the key properties of (3aS,6aS)-5-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
(3aS,6aS)-5-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one has a molecular weight of 328.46 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one is sourced from PubChem (CID 171906519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).