(3S,7R,8aS)-3-benzyl-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol

C19H24N2OS — CID 92575017

IUPAC(3S,7R,8aS)-3-benzyl-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
SMILESO[C@@H]1C[C@H]2CN(Cc3ccsc3)[C@@H](Cc3ccccc3)CN2C1
InChIInChI=1S/C19H24N2OS/c22-19-9-18-12-20(10-16-6-7-23-14-16)17(11-21(18)13-19)8-15-4-2-1-3-5-15/h1-7,14,17-19,22H,8-13H2/t17-,18-,19+/m0/s1
InChIKeyDTPXCMUJTPLMIX-GBESFXJTSA-N
MW328.48 g/mol
LogP2.61
Rot. Bonds4

About (3S,7R,8aS)-3-benzyl-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol

(3S,7R,8aS)-3-benzyl-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol (PubChem CID 92575017) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is (3S,7R,8aS)-3-benzyl-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol.

Molecular Properties

Compound Name(3S,7R,8aS)-3-benzyl-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
PubChem CID92575017
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name(3S,7R,8aS)-3-benzyl-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
SMILESO[C@@H]1C[C@H]2CN(Cc3ccsc3)[C@@H](Cc3ccccc3)CN2C1
InChIInChI=1S/C19H24N2OS/c22-19-9-18-12-20(10-16-6-7-23-14-16)17(11-21(18)13-19)8-15-4-2-1-3-5-15/h1-7,14,17-19,22H,8-13H2/t17-,18-,19+/m0/s1
InChIKeyDTPXCMUJTPLMIX-GBESFXJTSA-N
XLogP2.61
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,7R,8aS)-3-benzyl-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,8aS)-3-benzyl-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The IUPAC name of (3S,7R,8aS)-3-benzyl-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol (CID 92575017) is (3S,7R,8aS)-3-benzyl-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol.
What is the SMILES notation for (3S,7R,8aS)-3-benzyl-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The canonical SMILES for (3S,7R,8aS)-3-benzyl-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol is O[C@@H]1C[C@H]2CN(Cc3ccsc3)[C@@H](Cc3ccccc3)CN2C1.
What is the InChIKey of (3S,7R,8aS)-3-benzyl-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The InChIKey is DTPXCMUJTPLMIX-GBESFXJTSA-N. The full InChI is InChI=1S/C19H24N2OS/c22-19-9-18-12-20(10-16-6-7-23-14-16)17(11-21(18)13-19)8-15-4-2-1-3-5-15/h1-7,14,17-19,22H,8-13H2/t17-,18-,19+/m0/s1.
What are the key properties of (3S,7R,8aS)-3-benzyl-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
(3S,7R,8aS)-3-benzyl-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol has a molecular weight of 328.48 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8aS)-3-benzyl-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol is sourced from PubChem (CID 92575017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).