(3S,8aR)-2-[3-[4-(dimethylamino)phenyl]propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C19H27N3O2 — CID 137338781

IUPAC(3S,8aR)-2-[3-[4-(dimethylamino)phenyl]propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESC[C@H]1C(=O)N2CCC[C@@H]2CN1C(=O)CCc1ccc(N(C)C)cc1
InChIInChI=1S/C19H27N3O2/c1-14-19(24)21-12-4-5-17(21)13-22(14)18(23)11-8-15-6-9-16(10-7-15)20(2)3/h6-7,9-10,14,17H,4-5,8,11-13H2,1-3H3/t14-,17+/m0/s1
InChIKeyOSGGRNJMLQQHJU-WMLDXEAASA-N
MW329.44 g/mol
LogP1.91
Rot. Bonds4

About (3S,8aR)-2-[3-[4-(dimethylamino)phenyl]propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3S,8aR)-2-[3-[4-(dimethylamino)phenyl]propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137338781) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is (3S,8aR)-2-[3-[4-(dimethylamino)phenyl]propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3S,8aR)-2-[3-[4-(dimethylamino)phenyl]propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137338781
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name(3S,8aR)-2-[3-[4-(dimethylamino)phenyl]propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESC[C@H]1C(=O)N2CCC[C@@H]2CN1C(=O)CCc1ccc(N(C)C)cc1
InChIInChI=1S/C19H27N3O2/c1-14-19(24)21-12-4-5-17(21)13-22(14)18(23)11-8-15-6-9-16(10-7-15)20(2)3/h6-7,9-10,14,17H,4-5,8,11-13H2,1-3H3/t14-,17+/m0/s1
InChIKeyOSGGRNJMLQQHJU-WMLDXEAASA-N
XLogP1.91
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[4-(dimethylamino)phenyl]-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 66261236
(3S,8aR)-3-methyl-2-(2-naphthalen-2-ylacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137344097
(5S)-5-[3-[(3S,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 137338254
(3S,8aS)-3-methyl-2-[2-(4-methylpiperidin-1-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342711
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one
CID 79410179
3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43416045
(3S,8aR)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;hydrochloride
CID 154917434
3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62370948
1-[2-[1-[3-[4-(dimethylamino)phenyl]propanoyl]piperidin-2-yl]ethyl]pyrrolidin-2-one
CID 70777268
(3R,8aR)-2-(3,4-dimethoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137341951
2-[2-[(3S)-1-[3-[4-(dimethylamino)phenyl]propanoyl]piperidin-3-yl]imidazol-1-yl]acetamide
CID 97276868
(3S,8aR)-2-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137335564

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-2-[3-[4-(dimethylamino)phenyl]propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3S,8aR)-2-[3-[4-(dimethylamino)phenyl]propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137338781) is (3S,8aR)-2-[3-[4-(dimethylamino)phenyl]propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3S,8aR)-2-[3-[4-(dimethylamino)phenyl]propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3S,8aR)-2-[3-[4-(dimethylamino)phenyl]propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is C[C@H]1C(=O)N2CCC[C@@H]2CN1C(=O)CCc1ccc(N(C)C)cc1.
What is the InChIKey of (3S,8aR)-2-[3-[4-(dimethylamino)phenyl]propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is OSGGRNJMLQQHJU-WMLDXEAASA-N. The full InChI is InChI=1S/C19H27N3O2/c1-14-19(24)21-12-4-5-17(21)13-22(14)18(23)11-8-15-6-9-16(10-7-15)20(2)3/h6-7,9-10,14,17H,4-5,8,11-13H2,1-3H3/t14-,17+/m0/s1.
What are the key properties of (3S,8aR)-2-[3-[4-(dimethylamino)phenyl]propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3S,8aR)-2-[3-[4-(dimethylamino)phenyl]propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 329.44 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-2-[3-[4-(dimethylamino)phenyl]propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137338781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).