3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylpropyl]-4-[1-(4-tert-butyl-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl)-2-methylpropan-2-yl]-1,4-diazabicyclo[3.3.1]nonane

C32H61N6+ — CID 146991478

IUPAC3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylpropyl]-4-[1-(4-tert-butyl-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl)-2-methylpropan-2-yl]-1,4-diazabicyclo[3.3.1]nonane
SMILESCC(C)(C)N1CC[N+]2(CC(C)(C)N3C4CCCN(C4)CC3CC(C)(C)N3CCN4CCCC4C3)CCC1C2
InChIInChI=1S/C32H61N6/c1-30(2,3)36-17-19-38(18-12-28(36)24-38)25-32(6,7)37-27-11-8-13-33(21-27)22-29(37)20-31(4,5)35-16-15-34-14-9-10-26(34)23-35/h26-29H,8-25H2,1-7H3/q+1
InChIKeyLMUVSAINVAZSIJ-UHFFFAOYSA-N
MW529.88 g/mol
LogP3.57
Rot. Bonds6

About 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylpropyl]-4-[1-(4-tert-butyl-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl)-2-methylpropan-2-yl]-1,4-diazabicyclo[3.3.1]nonane

3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylpropyl]-4-[1-(4-tert-butyl-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl)-2-methylpropan-2-yl]-1,4-diazabicyclo[3.3.1]nonane (PubChem CID 146991478) has the molecular formula C32H61N6+ and a molecular weight of 529.88 g/mol. Its IUPAC name is 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylpropyl]-4-[1-(4-tert-butyl-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl)-2-methylpropan-2-yl]-1,4-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylpropyl]-4-[1-(4-tert-butyl-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl)-2-methylpropan-2-yl]-1,4-diazabicyclo[3.3.1]nonane
PubChem CID146991478
Molecular FormulaC32H61N6+
Molecular Weight529.88 g/mol
Exact Mass529.50
IUPAC Name3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylpropyl]-4-[1-(4-tert-butyl-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl)-2-methylpropan-2-yl]-1,4-diazabicyclo[3.3.1]nonane
SMILESCC(C)(C)N1CC[N+]2(CC(C)(C)N3C4CCCN(C4)CC3CC(C)(C)N3CCN4CCCC4C3)CCC1C2
InChIInChI=1S/C32H61N6/c1-30(2,3)36-17-19-38(18-12-28(36)24-38)25-32(6,7)37-27-11-8-13-33(21-27)22-29(37)20-31(4,5)35-16-15-34-14-9-10-26(34)23-35/h26-29H,8-25H2,1-7H3/q+1
InChIKeyLMUVSAINVAZSIJ-UHFFFAOYSA-N
XLogP3.57
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.88
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylpropyl]-4-[1-(4-tert-butyl-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl)-2-methylpropan-2-yl]-1,4-diazabicyclo[3.3.1]nonane with MolForge

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Related Compounds

4-Tert-butyl-2,6-dimethyl-1-propan-2-ylpiperazine;4-tert-butyl-2-methyl-1-propan-2-ylpiperazine;2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-propan-2-yl-1,4-diazepane;1-tert-butyl-2,3,5,6-tetramethyl-4-propan-2-ylpiperazine
CID 160303441
2,5-Ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,9-ditert-butyl-3,9-diazabicyclo[3.3.1]nonane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane
CID 161301958

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylpropyl]-4-[1-(4-tert-butyl-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl)-2-methylpropan-2-yl]-1,4-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylpropyl]-4-[1-(4-tert-butyl-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl)-2-methylpropan-2-yl]-1,4-diazabicyclo[3.3.1]nonane (CID 146991478) is 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylpropyl]-4-[1-(4-tert-butyl-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl)-2-methylpropan-2-yl]-1,4-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylpropyl]-4-[1-(4-tert-butyl-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl)-2-methylpropan-2-yl]-1,4-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylpropyl]-4-[1-(4-tert-butyl-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl)-2-methylpropan-2-yl]-1,4-diazabicyclo[3.3.1]nonane is CC(C)(C)N1CC[N+]2(CC(C)(C)N3C4CCCN(C4)CC3CC(C)(C)N3CCN4CCCC4C3)CCC1C2.
What is the InChIKey of 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylpropyl]-4-[1-(4-tert-butyl-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl)-2-methylpropan-2-yl]-1,4-diazabicyclo[3.3.1]nonane?
The InChIKey is LMUVSAINVAZSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H61N6/c1-30(2,3)36-17-19-38(18-12-28(36)24-38)25-32(6,7)37-27-11-8-13-33(21-27)22-29(37)20-31(4,5)35-16-15-34-14-9-10-26(34)23-35/h26-29H,8-25H2,1-7H3/q+1.
What are the key properties of 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylpropyl]-4-[1-(4-tert-butyl-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl)-2-methylpropan-2-yl]-1,4-diazabicyclo[3.3.1]nonane?
3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylpropyl]-4-[1-(4-tert-butyl-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl)-2-methylpropan-2-yl]-1,4-diazabicyclo[3.3.1]nonane has a molecular weight of 529.88 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylpropyl]-4-[1-(4-tert-butyl-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl)-2-methylpropan-2-yl]-1,4-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 146991478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).