N-[[(3S,7S,8aS)-2-[(3-chlorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide

C18H25ClN4O4S — CID 171155700

IUPACN-[[(3S,7S,8aS)-2-[(3-chlorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1Cc1cccc(Cl)c1
InChIInChI=1S/C18H25ClN4O4S/c1-12(24)20-8-17-18(25)23-10-15(21-28(2,26)27)7-16(23)11-22(17)9-13-4-3-5-14(19)6-13/h3-6,15-17,21H,7-11H2,1-2H3,(H,20,24)/t15-,16-,17-/m0/s1
InChIKeyGGMNVQCEILQRLU-ULQDDVLXSA-N
MW428.94 g/mol
LogP0.18
Rot. Bonds6

About N-[[(3S,7S,8aS)-2-[(3-chlorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide

N-[[(3S,7S,8aS)-2-[(3-chlorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide (PubChem CID 171155700) has the molecular formula C18H25ClN4O4S and a molecular weight of 428.94 g/mol. Its IUPAC name is N-[[(3S,7S,8aS)-2-[(3-chlorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S,7S,8aS)-2-[(3-chlorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide
PubChem CID171155700
Molecular FormulaC18H25ClN4O4S
Molecular Weight428.94 g/mol
Exact Mass428.13
IUPAC NameN-[[(3S,7S,8aS)-2-[(3-chlorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1Cc1cccc(Cl)c1
InChIInChI=1S/C18H25ClN4O4S/c1-12(24)20-8-17-18(25)23-10-15(21-28(2,26)27)7-16(23)11-22(17)9-13-4-3-5-14(19)6-13/h3-6,15-17,21H,7-11H2,1-2H3,(H,20,24)/t15-,16-,17-/m0/s1
InChIKeyGGMNVQCEILQRLU-ULQDDVLXSA-N
XLogP0.18
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3S,7S,8aS)-7-(methanesulfonamido)-4-oxo-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methylpropanamide
CID 171155685
N-[[(3S,7S,8aS)-7-(methanesulfonamido)-2-[(2-methylpyrimidin-5-yl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155728
N-[[(3S,7S,8aS)-7-acetamido-2-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155556
N-[[(3S,7S,8aS)-2-[(3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide
CID 171155782
(3R,7R,8aS)-2-[(3-chlorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 95857054
N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(pyridin-4-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155574
cis-methyl (1R,3S)-1-[(3-chlorophenyl)methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate
CID 171504734
N-[[(3S,7S,8aS)-7-acetamido-2-[(3-methylimidazol-4-yl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155555
N-[2-[(4-ethoxyphenyl)methyl]-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide
CID 171143237
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 29154210
2-[1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylsulfonylacetamide
CID 166541506
N-[(3S)-1-[(Z)-3-(3-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide
CID 97455074

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,7S,8aS)-2-[(3-chlorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3S,7S,8aS)-2-[(3-chlorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide (CID 171155700) is N-[[(3S,7S,8aS)-2-[(3-chlorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3S,7S,8aS)-2-[(3-chlorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S,7S,8aS)-2-[(3-chlorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide is CC(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1Cc1cccc(Cl)c1.
What is the InChIKey of N-[[(3S,7S,8aS)-2-[(3-chlorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide?
The InChIKey is GGMNVQCEILQRLU-ULQDDVLXSA-N. The full InChI is InChI=1S/C18H25ClN4O4S/c1-12(24)20-8-17-18(25)23-10-15(21-28(2,26)27)7-16(23)11-22(17)9-13-4-3-5-14(19)6-13/h3-6,15-17,21H,7-11H2,1-2H3,(H,20,24)/t15-,16-,17-/m0/s1.
What are the key properties of N-[[(3S,7S,8aS)-2-[(3-chlorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide?
N-[[(3S,7S,8aS)-2-[(3-chlorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide has a molecular weight of 428.94 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,7S,8aS)-2-[(3-chlorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide is sourced from PubChem (CID 171155700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).