(1R,8aS)-1-cyclohexyl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C18H28N2S — CID 124749486

IUPAC(1R,8aS)-1-cyclohexyl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESc1csc(CN2CCN3CCC[C@H]3[C@H]2C2CCCCC2)c1
InChIInChI=1S/C18H28N2S/c1-2-6-15(7-3-1)18-17-9-4-10-19(17)11-12-20(18)14-16-8-5-13-21-16/h5,8,13,15,17-18H,1-4,6-7,9-12,14H2/t17-,18+/m0/s1
InChIKeyAQLRASXAHOOIBE-ZWKOTPCHSA-N
MW304.50 g/mol
LogP3.98
Rot. Bonds3

About (1R,8aS)-1-cyclohexyl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(1R,8aS)-1-cyclohexyl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 124749486) has the molecular formula C18H28N2S and a molecular weight of 304.50 g/mol. Its IUPAC name is (1R,8aS)-1-cyclohexyl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(1R,8aS)-1-cyclohexyl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID124749486
Molecular FormulaC18H28N2S
Molecular Weight304.50 g/mol
Exact Mass304.20
IUPAC Name(1R,8aS)-1-cyclohexyl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESc1csc(CN2CCN3CCC[C@H]3[C@H]2C2CCCCC2)c1
InChIInChI=1S/C18H28N2S/c1-2-6-15(7-3-1)18-17-9-4-10-19(17)11-12-20(18)14-16-8-5-13-21-16/h5,8,13,15,17-18H,1-4,6-7,9-12,14H2/t17-,18+/m0/s1
InChIKeyAQLRASXAHOOIBE-ZWKOTPCHSA-N
XLogP3.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,8aS)-1-cyclohexyl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (1R,8aS)-1-cyclohexyl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 124749486) is (1R,8aS)-1-cyclohexyl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (1R,8aS)-1-cyclohexyl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (1R,8aS)-1-cyclohexyl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is c1csc(CN2CCN3CCC[C@H]3[C@H]2C2CCCCC2)c1.
What is the InChIKey of (1R,8aS)-1-cyclohexyl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is AQLRASXAHOOIBE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H28N2S/c1-2-6-15(7-3-1)18-17-9-4-10-19(17)11-12-20(18)14-16-8-5-13-21-16/h5,8,13,15,17-18H,1-4,6-7,9-12,14H2/t17-,18+/m0/s1.
What are the key properties of (1R,8aS)-1-cyclohexyl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(1R,8aS)-1-cyclohexyl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 304.50 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8aS)-1-cyclohexyl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 124749486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).