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

C20H28N4O4 — CID 25339157

IUPAC3-[(4R,7S,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide
SMILESCOCC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NCc3ccccc3)N2C1
InChIInChI=1S/C20H28N4O4/c1-28-13-19(26)23-15-9-17-20(27)22-11-16(24(17)12-15)7-8-18(25)21-10-14-5-3-2-4-6-14/h2-6,15-17H,7-13H2,1H3,(H,21,25)(H,22,27)(H,23,26)/t15-,16+,17-/m0/s1
InChIKeyWRIYQCKOPQCHDB-BBWFWOEESA-N
MW388.47 g/mol
LogP-0.21
Rot. Bonds8

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

3-[(4R,7S,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide (PubChem CID 25339157) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 3-[(4R,7S,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide.

Molecular Properties

Compound Name3-[(4R,7S,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide
PubChem CID25339157
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name3-[(4R,7S,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide
SMILESCOCC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NCc3ccccc3)N2C1
InChIInChI=1S/C20H28N4O4/c1-28-13-19(26)23-15-9-17-20(27)22-11-16(24(17)12-15)7-8-18(25)21-10-14-5-3-2-4-6-14/h2-6,15-17H,7-13H2,1H3,(H,21,25)(H,22,27)(H,23,26)/t15-,16+,17-/m0/s1
InChIKeyWRIYQCKOPQCHDB-BBWFWOEESA-N
XLogP-0.21
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7S,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide?
The IUPAC name of 3-[(4R,7S,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide (CID 25339157) is 3-[(4R,7S,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide.
What is the SMILES notation for 3-[(4R,7S,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide?
The canonical SMILES for 3-[(4R,7S,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide is COCC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NCc3ccccc3)N2C1.
What is the InChIKey of 3-[(4R,7S,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide?
The InChIKey is WRIYQCKOPQCHDB-BBWFWOEESA-N. The full InChI is InChI=1S/C20H28N4O4/c1-28-13-19(26)23-15-9-17-20(27)22-11-16(24(17)12-15)7-8-18(25)21-10-14-5-3-2-4-6-14/h2-6,15-17H,7-13H2,1H3,(H,21,25)(H,22,27)(H,23,26)/t15-,16+,17-/m0/s1.
What are the key properties of 3-[(4R,7S,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide?
3-[(4R,7S,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide has a molecular weight of 388.47 g/mol, XLogP of -0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,7S,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide is sourced from PubChem (CID 25339157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).