N-benzyl-3-[7-(methanesulfonamido)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propanamide

C18H26N4O4S — CID 74443308

IUPACN-benzyl-3-[7-(methanesulfonamido)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propanamide
SMILESCS(=O)(=O)NC1CC2C(=O)NCC(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)
InChIKeyZZQQMFOPFNNQHF-UHFFFAOYSA-N
MW394.50 g/mol
LogP-0.43
Rot. Bonds7

About N-benzyl-3-[7-(methanesulfonamido)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propanamide

N-benzyl-3-[7-(methanesulfonamido)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propanamide (PubChem CID 74443308) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-benzyl-3-[7-(methanesulfonamido)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[7-(methanesulfonamido)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propanamide
PubChem CID74443308
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC NameN-benzyl-3-[7-(methanesulfonamido)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propanamide
SMILESCS(=O)(=O)NC1CC2C(=O)NCC(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)
InChIKeyZZQQMFOPFNNQHF-UHFFFAOYSA-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

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Related Compounds

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,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 N-benzyl-3-[7-(methanesulfonamido)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propanamide?
The IUPAC name of 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) is N-benzyl-3-[7-(methanesulfonamido)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propanamide.
What is the SMILES notation for N-benzyl-3-[7-(methanesulfonamido)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propanamide?
The canonical SMILES for N-benzyl-3-[7-(methanesulfonamido)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propanamide is CS(=O)(=O)NC1CC2C(=O)NCC(CCC(=O)NCc3ccccc3)N2C1.
What is the InChIKey of N-benzyl-3-[7-(methanesulfonamido)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propanamide?
The InChIKey is ZZQQMFOPFNNQHF-UHFFFAOYSA-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).
What are the key properties of N-benzyl-3-[7-(methanesulfonamido)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propanamide?
N-benzyl-3-[7-(methanesulfonamido)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propanamide 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 N-benzyl-3-[7-(methanesulfonamido)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propanamide is sourced from PubChem (CID 74443308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).