(1S,8aR)-1-cyclohexyl-2-[(2,4,5-trimethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium

C23H38N2O3+2 — CID 11905908

IUPAC(1S,8aR)-1-cyclohexyl-2-[(2,4,5-trimethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium
SMILESCOc1cc(OC)c(OC)cc1C[NH+]1CC[NH+]2CCC[C@@H]2[C@@H]1C1CCCCC1
InChIInChI=1S/C23H36N2O3/c1-26-20-15-22(28-3)21(27-2)14-18(20)16-25-13-12-24-11-7-10-19(24)23(25)17-8-5-4-6-9-17/h14-15,17,19,23H,4-13,16H2,1-3H3/p+2/t19-,23+/m1/s1
InChIKeyDWGVCDGPCJUNBN-XXBNENTESA-P
MW390.57 g/mol
LogP1.11
Rot. Bonds6

About (1S,8aR)-1-cyclohexyl-2-[(2,4,5-trimethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium

(1S,8aR)-1-cyclohexyl-2-[(2,4,5-trimethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium (PubChem CID 11905908) has the molecular formula C23H38N2O3+2 and a molecular weight of 390.57 g/mol. Its IUPAC name is (1S,8aR)-1-cyclohexyl-2-[(2,4,5-trimethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium.

Molecular Properties

Compound Name(1S,8aR)-1-cyclohexyl-2-[(2,4,5-trimethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium
PubChem CID11905908
Molecular FormulaC23H38N2O3+2
Molecular Weight390.57 g/mol
Exact Mass390.29
IUPAC Name(1S,8aR)-1-cyclohexyl-2-[(2,4,5-trimethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium
SMILESCOc1cc(OC)c(OC)cc1C[NH+]1CC[NH+]2CCC[C@@H]2[C@@H]1C1CCCCC1
InChIInChI=1S/C23H36N2O3/c1-26-20-15-22(28-3)21(27-2)14-18(20)16-25-13-12-24-11-7-10-19(24)23(25)17-8-5-4-6-9-17/h14-15,17,19,23H,4-13,16H2,1-3H3/p+2/t19-,23+/m1/s1
InChIKeyDWGVCDGPCJUNBN-XXBNENTESA-P
XLogP1.11
TPSA36.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,8aR)-1-cyclohexyl-2-[(2,4,5-trimethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8aR)-1-cyclohexyl-2-[(2,4,5-trimethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium?
The IUPAC name of (1S,8aR)-1-cyclohexyl-2-[(2,4,5-trimethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium (CID 11905908) is (1S,8aR)-1-cyclohexyl-2-[(2,4,5-trimethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium.
What is the SMILES notation for (1S,8aR)-1-cyclohexyl-2-[(2,4,5-trimethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium?
The canonical SMILES for (1S,8aR)-1-cyclohexyl-2-[(2,4,5-trimethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium is COc1cc(OC)c(OC)cc1C[NH+]1CC[NH+]2CCC[C@@H]2[C@@H]1C1CCCCC1.
What is the InChIKey of (1S,8aR)-1-cyclohexyl-2-[(2,4,5-trimethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium?
The InChIKey is DWGVCDGPCJUNBN-XXBNENTESA-P. The full InChI is InChI=1S/C23H36N2O3/c1-26-20-15-22(28-3)21(27-2)14-18(20)16-25-13-12-24-11-7-10-19(24)23(25)17-8-5-4-6-9-17/h14-15,17,19,23H,4-13,16H2,1-3H3/p+2/t19-,23+/m1/s1.
What are the key properties of (1S,8aR)-1-cyclohexyl-2-[(2,4,5-trimethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium?
(1S,8aR)-1-cyclohexyl-2-[(2,4,5-trimethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium has a molecular weight of 390.57 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aR)-1-cyclohexyl-2-[(2,4,5-trimethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium is sourced from PubChem (CID 11905908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).