(3S,8aS)-3-methyl-2-(3-phenoxypropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C17H22N2O3 — CID 164689519

IUPAC(3S,8aS)-3-methyl-2-(3-phenoxypropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC[C@H]1C(=O)N2CCC[C@H]2C(=O)N1CCCOc1ccccc1
InChIInChI=1S/C17H22N2O3/c1-13-16(20)19-10-5-9-15(19)17(21)18(13)11-6-12-22-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3/t13-,15-/m0/s1
InChIKeyXHWMOBVQBPTRFX-ZFWWWQNUSA-N
MW302.37 g/mol
LogP1.68
Rot. Bonds5

About (3S,8aS)-3-methyl-2-(3-phenoxypropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

(3S,8aS)-3-methyl-2-(3-phenoxypropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 164689519) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (3S,8aS)-3-methyl-2-(3-phenoxypropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,8aS)-3-methyl-2-(3-phenoxypropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID164689519
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(3S,8aS)-3-methyl-2-(3-phenoxypropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC[C@H]1C(=O)N2CCC[C@H]2C(=O)N1CCCOc1ccccc1
InChIInChI=1S/C17H22N2O3/c1-13-16(20)19-10-5-9-15(19)17(21)18(13)11-6-12-22-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3/t13-,15-/m0/s1
InChIKeyXHWMOBVQBPTRFX-ZFWWWQNUSA-N
XLogP1.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.68
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

(3S,8aR)-2-[3-(2-methoxyphenoxy)propyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165418413
2-(2-phenoxyethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 71943910
2-hexyl-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944085
(3S,8aS)-2-[2-(2,3-dimethylphenoxy)ethyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165421867
(3S,8aS)-3-methyl-2-[(4-phenylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165428592
3-phenyl-2-propyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944384
3-cyclopropyl-6-methyl-1-(2-phenoxyethyl)piperazine-2,5-dione
CID 64887135
(3S,8aS)-3-methyl-2-[(E)-3-phenylprop-2-enyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid
CID 166598539
2-[(4-chlorophenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944263
2-[(4-ethylphenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 106900870
2-(3-methoxypropyl)-3-propan-2-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944750
(3S,8aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165426750

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-methyl-2-(3-phenoxypropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,8aS)-3-methyl-2-(3-phenoxypropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 164689519) is (3S,8aS)-3-methyl-2-(3-phenoxypropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,8aS)-3-methyl-2-(3-phenoxypropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,8aS)-3-methyl-2-(3-phenoxypropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is C[C@H]1C(=O)N2CCC[C@H]2C(=O)N1CCCOc1ccccc1.
What is the InChIKey of (3S,8aS)-3-methyl-2-(3-phenoxypropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is XHWMOBVQBPTRFX-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-13-16(20)19-10-5-9-15(19)17(21)18(13)11-6-12-22-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3/t13-,15-/m0/s1.
What are the key properties of (3S,8aS)-3-methyl-2-(3-phenoxypropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,8aS)-3-methyl-2-(3-phenoxypropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 302.37 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-methyl-2-(3-phenoxypropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 164689519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).