5-tert-butyl-2-[3-methyl-3-(4-methylpiperazin-1-yl)butyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C20H40N4 — CID 146410228

IUPAC5-tert-butyl-2-[3-methyl-3-(4-methylpiperazin-1-yl)butyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1CCN(C(C)(C)CCN2CC3CN(C(C)(C)C)CC3C2)CC1
InChIInChI=1S/C20H40N4/c1-19(2,3)24-15-17-13-22(14-18(17)16-24)8-7-20(4,5)23-11-9-21(6)10-12-23/h17-18H,7-16H2,1-6H3
InChIKeyFYGDBGYFIZJGQD-UHFFFAOYSA-N
MW336.57 g/mol
LogP2.06
Rot. Bonds4

About 5-tert-butyl-2-[3-methyl-3-(4-methylpiperazin-1-yl)butyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-tert-butyl-2-[3-methyl-3-(4-methylpiperazin-1-yl)butyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 146410228) has the molecular formula C20H40N4 and a molecular weight of 336.57 g/mol. Its IUPAC name is 5-tert-butyl-2-[3-methyl-3-(4-methylpiperazin-1-yl)butyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-tert-butyl-2-[3-methyl-3-(4-methylpiperazin-1-yl)butyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID146410228
Molecular FormulaC20H40N4
Molecular Weight336.57 g/mol
Exact Mass336.33
IUPAC Name5-tert-butyl-2-[3-methyl-3-(4-methylpiperazin-1-yl)butyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1CCN(C(C)(C)CCN2CC3CN(C(C)(C)C)CC3C2)CC1
InChIInChI=1S/C20H40N4/c1-19(2,3)24-15-17-13-22(14-18(17)16-24)8-7-20(4,5)23-11-9-21(6)10-12-23/h17-18H,7-16H2,1-6H3
InChIKeyFYGDBGYFIZJGQD-UHFFFAOYSA-N
XLogP2.06
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.57
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-tert-butyl-2-[3-methyl-3-(4-methylpiperazin-1-yl)butyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

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Related Compounds

5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 22943643
(3aR,6aS)-5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 90292242
1-tert-butyl-4-methylpiperazine;propane
CID 159466011
1-tert-butyl-4,7,10-trimethyl-1,4,7,10-tetrazacyclododecane;methane;zinc
CID 162271168
4-[4-(4-tert-butylpiperazin-1-yl)-2-methylbutan-2-yl]piperazine-1-carboxamide
CID 167004574
1-[4-[4-(4-tert-butylpiperazin-1-yl)-2-methylbutan-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 135299487
1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine
CID 156749865
(3aR,6aS)-5-tert-butyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155702594
(3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 58968201
1-tert-butyl-3-methylimidazolidine
CID 89297174
1-(3,3-dimethylbutyl)-4-methylpiperazine;ethane
CID 145236948
1-tert-butyl-4-(3,3,3-trifluoropropyl)piperazine
CID 59520016

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[3-methyl-3-(4-methylpiperazin-1-yl)butyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-tert-butyl-2-[3-methyl-3-(4-methylpiperazin-1-yl)butyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 146410228) is 5-tert-butyl-2-[3-methyl-3-(4-methylpiperazin-1-yl)butyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-tert-butyl-2-[3-methyl-3-(4-methylpiperazin-1-yl)butyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-tert-butyl-2-[3-methyl-3-(4-methylpiperazin-1-yl)butyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CN1CCN(C(C)(C)CCN2CC3CN(C(C)(C)C)CC3C2)CC1.
What is the InChIKey of 5-tert-butyl-2-[3-methyl-3-(4-methylpiperazin-1-yl)butyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is FYGDBGYFIZJGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4/c1-19(2,3)24-15-17-13-22(14-18(17)16-24)8-7-20(4,5)23-11-9-21(6)10-12-23/h17-18H,7-16H2,1-6H3.
What are the key properties of 5-tert-butyl-2-[3-methyl-3-(4-methylpiperazin-1-yl)butyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-tert-butyl-2-[3-methyl-3-(4-methylpiperazin-1-yl)butyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 336.57 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[3-methyl-3-(4-methylpiperazin-1-yl)butyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 146410228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).