(3S,7S,8aS)-7-[(2,5-dimethylphenyl)methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C19H27N3O2 — CID 126462867

IUPAC(3S,7S,8aS)-7-[(2,5-dimethylphenyl)methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3cc(C)ccc3C)CN2C1=O
InChIInChI=1S/C19H27N3O2/c1-4-5-16-19(24)22-11-15(9-17(22)18(23)21-16)20-10-14-8-12(2)6-7-13(14)3/h6-8,15-17,20H,4-5,9-11H2,1-3H3,(H,21,23)/t15-,16-,17-/m0/s1
InChIKeyOPAFVGFNYGHOCA-ULQDDVLXSA-N
MW329.44 g/mol
LogP1.66
Rot. Bonds5

About (3S,7S,8aS)-7-[(2,5-dimethylphenyl)methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,7S,8aS)-7-[(2,5-dimethylphenyl)methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 126462867) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is (3S,7S,8aS)-7-[(2,5-dimethylphenyl)methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7S,8aS)-7-[(2,5-dimethylphenyl)methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID126462867
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name(3S,7S,8aS)-7-[(2,5-dimethylphenyl)methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3cc(C)ccc3C)CN2C1=O
InChIInChI=1S/C19H27N3O2/c1-4-5-16-19(24)22-11-15(9-17(22)18(23)21-16)20-10-14-8-12(2)6-7-13(14)3/h6-8,15-17,20H,4-5,9-11H2,1-3H3,(H,21,23)/t15-,16-,17-/m0/s1
InChIKeyOPAFVGFNYGHOCA-ULQDDVLXSA-N
XLogP1.66
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,7S,8aS)-7-[(2,5-dimethylphenyl)methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8aS)-7-[(2,5-dimethylphenyl)methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7S,8aS)-7-[(2,5-dimethylphenyl)methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 126462867) is (3S,7S,8aS)-7-[(2,5-dimethylphenyl)methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,7S,8aS)-7-[(2,5-dimethylphenyl)methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7S,8aS)-7-[(2,5-dimethylphenyl)methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is CCC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3cc(C)ccc3C)CN2C1=O.
What is the InChIKey of (3S,7S,8aS)-7-[(2,5-dimethylphenyl)methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is OPAFVGFNYGHOCA-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-4-5-16-19(24)22-11-15(9-17(22)18(23)21-16)20-10-14-8-12(2)6-7-13(14)3/h6-8,15-17,20H,4-5,9-11H2,1-3H3,(H,21,23)/t15-,16-,17-/m0/s1.
What are the key properties of (3S,7S,8aS)-7-[(2,5-dimethylphenyl)methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-7-[(2,5-dimethylphenyl)methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 329.44 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-7-[(2,5-dimethylphenyl)methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 126462867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).