3-[(4R,7S,8aS)-7-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide

C20H32N4O4 — CID 45360754

IUPAC3-[(4R,7S,8aS)-7-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-oxo-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](NCc3ccc(CO)o3)CN12
InChIInChI=1S/C20H32N4O4/c1-3-23(4-2)19(26)8-5-15-10-22-20(27)18-9-14(12-24(15)18)21-11-16-6-7-17(13-25)28-16/h6-7,14-15,18,21,25H,3-5,8-13H2,1-2H3,(H,22,27)/t14-,15+,18-/m0/s1
InChIKeyVSSSTOKAHGDMJM-DAYGRLMNSA-N
MW392.50 g/mol
LogP0.45
Rot. Bonds9

About 3-[(4R,7S,8aS)-7-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide

3-[(4R,7S,8aS)-7-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide (PubChem CID 45360754) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-[(4R,7S,8aS)-7-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-oxo-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)-7-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
PubChem CID45360754
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Name3-[(4R,7S,8aS)-7-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-oxo-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](NCc3ccc(CO)o3)CN12
InChIInChI=1S/C20H32N4O4/c1-3-23(4-2)19(26)8-5-15-10-22-20(27)18-9-14(12-24(15)18)21-11-16-6-7-17(13-25)28-16/h6-7,14-15,18,21,25H,3-5,8-13H2,1-2H3,(H,22,27)/t14-,15+,18-/m0/s1
InChIKeyVSSSTOKAHGDMJM-DAYGRLMNSA-N
XLogP0.45
TPSA98.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(4R,7S,8aS)-7-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-oxo-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

3-[(4S,7S,8aR)-7-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
CID 163171993
3-[(4S,7S,8aR)-7-(benzylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
CID 162799055
3-[7-[[4-(dimethylamino)phenyl]methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
CID 75111543
N-benzyl-3-[7-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propanamide
CID 75111459
3-[(4R,7S,8aS)-1-oxo-7-[[4-(trifluoromethoxy)phenyl]methylamino]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
CID 45360759
N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-fluorobenzamide
CID 25339260
N,N-diethyl-3-[7-[(4-methoxyphenyl)carbamothioylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propanamide
CID 74509107
3-[(4R,7R,8aR)-7-(benzylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-cyclopropylpropanamide
CID 163181874
N-benzyl-3-[7-(methanesulfonamido)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propanamide
CID 74443308
3-[(4R,7R,8aS)-7-(methanesulfonamido)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide
CID 163183283
3-[(4R,7R,8aR)-7-[(1-methylindol-3-yl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 162908682
(4R,7S,8aS)-7-[(3-chlorophenyl)methylamino]-4-(3-morpholin-4-yl-3-oxopropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 45360713

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7S,8aS)-7-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-oxo-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)-7-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide (CID 45360754) is 3-[(4R,7S,8aS)-7-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-oxo-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)-7-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-oxo-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)-7-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-oxo-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](NCc3ccc(CO)o3)CN12.
What is the InChIKey of 3-[(4R,7S,8aS)-7-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide?
The InChIKey is VSSSTOKAHGDMJM-DAYGRLMNSA-N. The full InChI is InChI=1S/C20H32N4O4/c1-3-23(4-2)19(26)8-5-15-10-22-20(27)18-9-14(12-24(15)18)21-11-16-6-7-17(13-25)28-16/h6-7,14-15,18,21,25H,3-5,8-13H2,1-2H3,(H,22,27)/t14-,15+,18-/m0/s1.
What are the key properties of 3-[(4R,7S,8aS)-7-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide?
3-[(4R,7S,8aS)-7-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide has a molecular weight of 392.50 g/mol, XLogP of 0.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,7S,8aS)-7-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide is sourced from PubChem (CID 45360754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).