(3R,8aR)-3-methyl-2-(4-pentylphenyl)sulfonyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C19H28N2O3S — CID 137340209

IUPAC(3R,8aR)-3-methyl-2-(4-pentylphenyl)sulfonyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCCCCCc1ccc(S(=O)(=O)N2C[C@H]3CCCN3C(=O)[C@H]2C)cc1
InChIInChI=1S/C19H28N2O3S/c1-3-4-5-7-16-9-11-18(12-10-16)25(23,24)21-14-17-8-6-13-20(17)19(22)15(21)2/h9-12,15,17H,3-8,13-14H2,1-2H3/t15-,17-/m1/s1
InChIKeyKJVNSHNOFHTQTD-NVXWUHKLSA-N
MW364.51 g/mol
LogP2.80
Rot. Bonds6

About (3R,8aR)-3-methyl-2-(4-pentylphenyl)sulfonyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3R,8aR)-3-methyl-2-(4-pentylphenyl)sulfonyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137340209) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is (3R,8aR)-3-methyl-2-(4-pentylphenyl)sulfonyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3R,8aR)-3-methyl-2-(4-pentylphenyl)sulfonyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137340209
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Name(3R,8aR)-3-methyl-2-(4-pentylphenyl)sulfonyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCCCCCc1ccc(S(=O)(=O)N2C[C@H]3CCCN3C(=O)[C@H]2C)cc1
InChIInChI=1S/C19H28N2O3S/c1-3-4-5-7-16-9-11-18(12-10-16)25(23,24)21-14-17-8-6-13-20(17)19(22)15(21)2/h9-12,15,17H,3-8,13-14H2,1-2H3/t15-,17-/m1/s1
InChIKeyKJVNSHNOFHTQTD-NVXWUHKLSA-N
XLogP2.80
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(4-pentylphenyl)sulfonylpiperidine
CID 3419634
(3S,8aS)-2-(3,4-dimethoxyphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137337513
(3R,8aR)-2-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342865
(3R,8aS)-2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342101
1-(4-dodecylphenyl)sulfonyl-3-ethylpiperidine
CID 67670447
(3R,8aS)-2-[(3-chlorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137340687
(3R,8aS)-2-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137340027
1-(4-hexylphenyl)sulfonylaziridine-2-carboxamide
CID 166643379
(3R,8aR)-2-(2,5-dimethylthiophen-3-yl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137341741
2-methyl-1-(4-propylphenyl)sulfonylpiperidine
CID 17375823
1-cyclopentylsulfonyl-4-pentylbenzene
CID 173140440
1-(4-hexylphenyl)sulfonyl-N-methylaziridine-2-carboxamide
CID 166643391

Frequently Asked Questions

What is the IUPAC name of (3R,8aR)-3-methyl-2-(4-pentylphenyl)sulfonyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3R,8aR)-3-methyl-2-(4-pentylphenyl)sulfonyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137340209) is (3R,8aR)-3-methyl-2-(4-pentylphenyl)sulfonyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3R,8aR)-3-methyl-2-(4-pentylphenyl)sulfonyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3R,8aR)-3-methyl-2-(4-pentylphenyl)sulfonyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is CCCCCc1ccc(S(=O)(=O)N2C[C@H]3CCCN3C(=O)[C@H]2C)cc1.
What is the InChIKey of (3R,8aR)-3-methyl-2-(4-pentylphenyl)sulfonyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is KJVNSHNOFHTQTD-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-3-4-5-7-16-9-11-18(12-10-16)25(23,24)21-14-17-8-6-13-20(17)19(22)15(21)2/h9-12,15,17H,3-8,13-14H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of (3R,8aR)-3-methyl-2-(4-pentylphenyl)sulfonyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3R,8aR)-3-methyl-2-(4-pentylphenyl)sulfonyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 364.51 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-3-methyl-2-(4-pentylphenyl)sulfonyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137340209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).