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

C21H31BrN2O — CID 124755214

IUPAC(1S,8aS)-2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(Br)cc1CN1CCN2CCC[C@H]2[C@@H]1C1CCCCC1
InChIInChI=1S/C21H31BrN2O/c1-25-20-10-9-18(22)14-17(20)15-24-13-12-23-11-5-8-19(23)21(24)16-6-3-2-4-7-16/h9-10,14,16,19,21H,2-8,11-13,15H2,1H3/t19-,21-/m0/s1
InChIKeyPVWSCJXHSRLQEG-FPOVZHCZSA-N
MW407.40 g/mol
LogP4.69
Rot. Bonds4

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

(1S,8aS)-2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 124755214) has the molecular formula C21H31BrN2O and a molecular weight of 407.40 g/mol. Its IUPAC name is (1S,8aS)-2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(1S,8aS)-2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID124755214
Molecular FormulaC21H31BrN2O
Molecular Weight407.40 g/mol
Exact Mass406.16
IUPAC Name(1S,8aS)-2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(Br)cc1CN1CCN2CCC[C@H]2[C@@H]1C1CCCCC1
InChIInChI=1S/C21H31BrN2O/c1-25-20-10-9-18(22)14-17(20)15-24-13-12-23-11-5-8-19(23)21(24)16-6-3-2-4-7-16/h9-10,14,16,19,21H,2-8,11-13,15H2,1H3/t19-,21-/m0/s1
InChIKeyPVWSCJXHSRLQEG-FPOVZHCZSA-N
XLogP4.69
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(1R,8aR)-1-cyclohexyl-2-[(3,4-dimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124756500
(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
(1R,8aS)-1-cyclohexyl-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124750464
(1R,8aR)-1-cyclohexyl-2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6555340
1-cyclohexyl-2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 2867939
(1R,8aS)-1-cyclohexyl-2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 7464114
2-[(5-bromo-2-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78950366
(1S,8aS)-1-cyclohexyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124796425
1-cyclohexyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 3417803
1-[(5-bromo-2-methoxyphenyl)methyl]-2-(bromomethyl)pyrrolidine
CID 80668876
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]piperidine
CID 1333767
2-[(2-chlorophenyl)methyl]-1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 2867916

Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (1S,8aS)-2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 124755214) is (1S,8aS)-2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (1S,8aS)-2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (1S,8aS)-2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is COc1ccc(Br)cc1CN1CCN2CCC[C@H]2[C@@H]1C1CCCCC1.
What is the InChIKey of (1S,8aS)-2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is PVWSCJXHSRLQEG-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H31BrN2O/c1-25-20-10-9-18(22)14-17(20)15-24-13-12-23-11-5-8-19(23)21(24)16-6-3-2-4-7-16/h9-10,14,16,19,21H,2-8,11-13,15H2,1H3/t19-,21-/m0/s1.
What are the key properties of (1S,8aS)-2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(1S,8aS)-2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 407.40 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 124755214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).