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

C18H25N3O3 — CID 56854475

IUPAC(3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-[(1S)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCc1ccc(CN[C@H]2C[C@H]3C(=O)N[C@H]([C@H](C)O)C(=O)N3C2)c(C)c1
InChIInChI=1S/C18H25N3O3/c1-10-4-5-13(11(2)6-10)8-19-14-7-15-17(23)20-16(12(3)22)18(24)21(15)9-14/h4-6,12,14-16,19,22H,7-9H2,1-3H3,(H,20,23)/t12-,14-,15-,16+/m0/s1
InChIKeyHJIUULXJVDRDCD-QCEMKRCNSA-N
MW331.42 g/mol
LogP0.24
Rot. Bonds4

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

(3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-[(1S)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 56854475) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-[(1S)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-[(1S)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID56854475
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-[(1S)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCc1ccc(CN[C@H]2C[C@H]3C(=O)N[C@H]([C@H](C)O)C(=O)N3C2)c(C)c1
InChIInChI=1S/C18H25N3O3/c1-10-4-5-13(11(2)6-10)8-19-14-7-15-17(23)20-16(12(3)22)18(24)21(15)9-14/h4-6,12,14-16,19,22H,7-9H2,1-3H3,(H,20,23)/t12-,14-,15-,16+/m0/s1
InChIKeyHJIUULXJVDRDCD-QCEMKRCNSA-N
XLogP0.24
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-[(1S)-1-hydroxyethyl]-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 (3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-[(1S)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-[(1S)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 56854475) is (3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-[(1S)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-[(1S)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-[(1S)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is Cc1ccc(CN[C@H]2C[C@H]3C(=O)N[C@H]([C@H](C)O)C(=O)N3C2)c(C)c1.
What is the InChIKey of (3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-[(1S)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is HJIUULXJVDRDCD-QCEMKRCNSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-10-4-5-13(11(2)6-10)8-19-14-7-15-17(23)20-16(12(3)22)18(24)21(15)9-14/h4-6,12,14-16,19,22H,7-9H2,1-3H3,(H,20,23)/t12-,14-,15-,16+/m0/s1.
What are the key properties of (3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-[(1S)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-[(1S)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 331.42 g/mol, XLogP of 0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-[(1S)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 56854475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).