methyl 4-[(1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoate

C22H32N2O2 — CID 10450941

IUPACmethyl 4-[(1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN3CCCC3C2C2CCCCC2)cc1
InChIInChI=1S/C22H32N2O2/c1-26-22(25)19-11-9-17(10-12-19)16-24-15-14-23-13-5-8-20(23)21(24)18-6-3-2-4-7-18/h9-12,18,20-21H,2-8,13-16H2,1H3
InChIKeyMUUBGNGAEVGIIP-UHFFFAOYSA-N
MW356.51 g/mol
LogP3.70
Rot. Bonds4

About methyl 4-[(1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoate

methyl 4-[(1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoate (PubChem CID 10450941) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is methyl 4-[(1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoate
PubChem CID10450941
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Namemethyl 4-[(1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN3CCCC3C2C2CCCCC2)cc1
InChIInChI=1S/C22H32N2O2/c1-26-22(25)19-11-9-17(10-12-19)16-24-15-14-23-13-5-8-20(23)21(24)18-6-3-2-4-7-18/h9-12,18,20-21H,2-8,13-16H2,1H3
InChIKeyMUUBGNGAEVGIIP-UHFFFAOYSA-N
XLogP3.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoate (CID 10450941) is methyl 4-[(1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoate is COC(=O)c1ccc(CN2CCN3CCCC3C2C2CCCCC2)cc1.
What is the InChIKey of methyl 4-[(1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoate?
The InChIKey is MUUBGNGAEVGIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-26-22(25)19-11-9-17(10-12-19)16-24-15-14-23-13-5-8-20(23)21(24)18-6-3-2-4-7-18/h9-12,18,20-21H,2-8,13-16H2,1H3.
What are the key properties of methyl 4-[(1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoate?
methyl 4-[(1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoate has a molecular weight of 356.51 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoate is sourced from PubChem (CID 10450941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).