(1S,8aS)-1-cyclohexyl-2-[(4-methoxy-2,5-dimethylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C23H36N2O — CID 1353365

IUPAC(1S,8aS)-1-cyclohexyl-2-[(4-methoxy-2,5-dimethylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1cc(C)c(CN2CCN3CCC[C@H]3[C@@H]2C2CCCCC2)cc1C
InChIInChI=1S/C23H36N2O/c1-17-15-22(26-3)18(2)14-20(17)16-25-13-12-24-11-7-10-21(24)23(25)19-8-5-4-6-9-19/h14-15,19,21,23H,4-13,16H2,1-3H3/t21-,23-/m0/s1
InChIKeyLPDWVKCSVCIFOF-GMAHTHKFSA-N
MW356.55 g/mol
LogP4.54
Rot. Bonds4

About (1S,8aS)-1-cyclohexyl-2-[(4-methoxy-2,5-dimethylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(1S,8aS)-1-cyclohexyl-2-[(4-methoxy-2,5-dimethylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 1353365) has the molecular formula C23H36N2O and a molecular weight of 356.55 g/mol. Its IUPAC name is (1S,8aS)-1-cyclohexyl-2-[(4-methoxy-2,5-dimethylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(1S,8aS)-1-cyclohexyl-2-[(4-methoxy-2,5-dimethylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID1353365
Molecular FormulaC23H36N2O
Molecular Weight356.55 g/mol
Exact Mass356.28
IUPAC Name(1S,8aS)-1-cyclohexyl-2-[(4-methoxy-2,5-dimethylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1cc(C)c(CN2CCN3CCC[C@H]3[C@@H]2C2CCCCC2)cc1C
InChIInChI=1S/C23H36N2O/c1-17-15-22(26-3)18(2)14-20(17)16-25-13-12-24-11-7-10-21(24)23(25)19-8-5-4-6-9-19/h14-15,19,21,23H,4-13,16H2,1-3H3/t21-,23-/m0/s1
InChIKeyLPDWVKCSVCIFOF-GMAHTHKFSA-N
XLogP4.54
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,8aS)-1-cyclohexyl-2-[(4-methoxy-2,5-dimethylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-1-cyclohexyl-2-[(4-methoxy-2,5-dimethylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (1S,8aS)-1-cyclohexyl-2-[(4-methoxy-2,5-dimethylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 1353365) is (1S,8aS)-1-cyclohexyl-2-[(4-methoxy-2,5-dimethylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (1S,8aS)-1-cyclohexyl-2-[(4-methoxy-2,5-dimethylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (1S,8aS)-1-cyclohexyl-2-[(4-methoxy-2,5-dimethylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is COc1cc(C)c(CN2CCN3CCC[C@H]3[C@@H]2C2CCCCC2)cc1C.
What is the InChIKey of (1S,8aS)-1-cyclohexyl-2-[(4-methoxy-2,5-dimethylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is LPDWVKCSVCIFOF-GMAHTHKFSA-N. The full InChI is InChI=1S/C23H36N2O/c1-17-15-22(26-3)18(2)14-20(17)16-25-13-12-24-11-7-10-21(24)23(25)19-8-5-4-6-9-19/h14-15,19,21,23H,4-13,16H2,1-3H3/t21-,23-/m0/s1.
What are the key properties of (1S,8aS)-1-cyclohexyl-2-[(4-methoxy-2,5-dimethylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(1S,8aS)-1-cyclohexyl-2-[(4-methoxy-2,5-dimethylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 356.55 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-1-cyclohexyl-2-[(4-methoxy-2,5-dimethylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 1353365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).