3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylmethylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide

C19H30N4O2S — CID 45360752

IUPAC3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylmethylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3cccs3)CN12
InChIInChI=1S/C19H30N4O2S/c1-3-22(4-2)18(24)8-7-15-11-21-19(25)17-10-14(13-23(15)17)20-12-16-6-5-9-26-16/h5-6,9,14-15,17,20H,3-4,7-8,10-13H2,1-2H3,(H,21,25)/t14-,15+,17-/m0/s1
InChIKeyVKUFMZSQOWYUCI-UXLLHSPISA-N
MW378.54 g/mol
LogP1.43
Rot. Bonds8

About 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylmethylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide

3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylmethylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide (PubChem CID 45360752) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylmethylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylmethylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
PubChem CID45360752
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC Name3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylmethylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3cccs3)CN12
InChIInChI=1S/C19H30N4O2S/c1-3-22(4-2)18(24)8-7-15-11-21-19(25)17-10-14(13-23(15)17)20-12-16-6-5-9-26-16/h5-6,9,14-15,17,20H,3-4,7-8,10-13H2,1-2H3,(H,21,25)/t14-,15+,17-/m0/s1
InChIKeyVKUFMZSQOWYUCI-UXLLHSPISA-N
XLogP1.43
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylmethylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide with MolForge

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Related Compounds

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N-cyclohexyl-2-methyl-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 4306436
1-[2,5-Dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 2950978
1-[2,5-Dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]piperidine-4-carboxamide
CID 2980621
N-cyclopentyl-2-methyl-5-oxo-1-(thien-2-ylmethyl)prolinamide
CID 3239395
N~2~-acetyl-N-cyclopentyl-N~2~-(thiophen-2-ylmethyl)isovalinamide
CID 3240904
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Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylmethylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide?
The IUPAC name of 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylmethylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide (CID 45360752) is 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylmethylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylmethylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide?
The canonical SMILES for 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylmethylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide is CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3cccs3)CN12.
What is the InChIKey of 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylmethylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide?
The InChIKey is VKUFMZSQOWYUCI-UXLLHSPISA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-3-22(4-2)18(24)8-7-15-11-21-19(25)17-10-14(13-23(15)17)20-12-16-6-5-9-26-16/h5-6,9,14-15,17,20H,3-4,7-8,10-13H2,1-2H3,(H,21,25)/t14-,15+,17-/m0/s1.
What are the key properties of 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylmethylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide?
3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylmethylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide has a molecular weight of 378.54 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylmethylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide is sourced from PubChem (CID 45360752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).