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

C18H26N4O4S — CID 163183283

IUPAC3-[(4R,7R,8aS)-7-(methanesulfonamido)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide
SMILESCS(=O)(=O)N[C@@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NCc3ccccc3)N2C1
InChIInChI=1S/C18H26N4O4S/c1-27(25,26)21-14-9-16-18(24)20-11-15(22(16)12-14)7-8-17(23)19-10-13-5-3-2-4-6-13/h2-6,14-16,21H,7-12H2,1H3,(H,19,23)(H,20,24)/t14-,15-,16+/m1/s1
InChIKeyZZQQMFOPFNNQHF-OAGGEKHMSA-N
MW394.50 g/mol
LogP-0.43
Rot. Bonds7

About 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

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 (PubChem CID 163183283) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(4R,7R,8aS)-7-(methanesulfonamido)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide
PubChem CID163183283
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Name3-[(4R,7R,8aS)-7-(methanesulfonamido)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide
SMILESCS(=O)(=O)N[C@@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NCc3ccccc3)N2C1
InChIInChI=1S/C18H26N4O4S/c1-27(25,26)21-14-9-16-18(24)20-11-15(22(16)12-14)7-8-17(23)19-10-13-5-3-2-4-6-13/h2-6,14-16,21H,7-12H2,1H3,(H,19,23)(H,20,24)/t14-,15-,16+/m1/s1
InChIKeyZZQQMFOPFNNQHF-OAGGEKHMSA-N
XLogP-0.43
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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,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
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
N-[1-oxo-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]methanesulfonamide
CID 74508770
N-[(4R,7S,8aS)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide
CID 25339129
N-[4-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide
CID 74443286
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
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
3-[(4R,7R,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 163122358
3-[(4R,7S,8aS)-1-oxo-7-(pyridin-2-ylmethylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 45360649
3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylsulfonylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 25339186
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-[(4-methoxyphenyl)methyl]propanamide
CID 26762274

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)N[C@@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NCc3ccccc3)N2C1.
What is the InChIKey of 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?
The InChIKey is ZZQQMFOPFNNQHF-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-27(25,26)21-14-9-16-18(24)20-11-15(22(16)12-14)7-8-17(23)19-10-13-5-3-2-4-6-13/h2-6,14-16,21H,7-12H2,1H3,(H,19,23)(H,20,24)/t14-,15-,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 394.50 g/mol, XLogP of -0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163183283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).