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

C18H33N5O3 — CID 26763045

IUPAC3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-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](NC(=O)NC(C)C)CN12
InChIInChI=1S/C18H33N5O3/c1-5-22(6-2)16(24)8-7-14-10-19-17(25)15-9-13(11-23(14)15)21-18(26)20-12(3)4/h12-15H,5-11H2,1-4H3,(H,19,25)(H2,20,21,26)/t13-,14+,15-/m0/s1
InChIKeyRYSHELJEJZYBLG-ZNMIVQPWSA-N
MW367.49 g/mol
LogP0.28
Rot. Bonds7

About 3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-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-(propan-2-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide (PubChem CID 26763045) has the molecular formula C18H33N5O3 and a molecular weight of 367.49 g/mol. Its IUPAC name is 3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-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-(propan-2-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
PubChem CID26763045
Molecular FormulaC18H33N5O3
Molecular Weight367.49 g/mol
Exact Mass367.26
IUPAC Name3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-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](NC(=O)NC(C)C)CN12
InChIInChI=1S/C18H33N5O3/c1-5-22(6-2)16(24)8-7-14-10-19-17(25)15-9-13(11-23(14)15)21-18(26)20-12(3)4/h12-15H,5-11H2,1-4H3,(H,19,25)(H2,20,21,26)/t13-,14+,15-/m0/s1
InChIKeyRYSHELJEJZYBLG-ZNMIVQPWSA-N
XLogP0.28
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-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-(propan-2-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide (CID 26763045) is 3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-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-(propan-2-ylcarbamoylamino)-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-(propan-2-ylcarbamoylamino)-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](NC(=O)NC(C)C)CN12.
What is the InChIKey of 3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide?
The InChIKey is RYSHELJEJZYBLG-ZNMIVQPWSA-N. The full InChI is InChI=1S/C18H33N5O3/c1-5-22(6-2)16(24)8-7-14-10-19-17(25)15-9-13(11-23(14)15)21-18(26)20-12(3)4/h12-15H,5-11H2,1-4H3,(H,19,25)(H2,20,21,26)/t13-,14+,15-/m0/s1.
What are the key properties of 3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-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-(propan-2-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide has a molecular weight of 367.49 g/mol, XLogP of 0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide is sourced from PubChem (CID 26763045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).