(3S,7S,8aS)-7-[[4-methoxy-3-(methoxymethyl)phenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C18H25N3O4 — CID 126462207

IUPAC(3S,7S,8aS)-7-[[4-methoxy-3-(methoxymethyl)phenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCOCc1cc(CN[C@H]2C[C@H]3C(=O)N[C@@H](C)C(=O)N3C2)ccc1OC
InChIInChI=1S/C18H25N3O4/c1-11-18(23)21-9-14(7-15(21)17(22)20-11)19-8-12-4-5-16(25-3)13(6-12)10-24-2/h4-6,11,14-15,19H,7-10H2,1-3H3,(H,20,22)/t11-,14-,15-/m0/s1
InChIKeyOUNBBZGRMQCHRH-CQDKDKBSSA-N
MW347.42 g/mol
LogP0.42
Rot. Bonds6

About (3S,7S,8aS)-7-[[4-methoxy-3-(methoxymethyl)phenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,7S,8aS)-7-[[4-methoxy-3-(methoxymethyl)phenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 126462207) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (3S,7S,8aS)-7-[[4-methoxy-3-(methoxymethyl)phenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7S,8aS)-7-[[4-methoxy-3-(methoxymethyl)phenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID126462207
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(3S,7S,8aS)-7-[[4-methoxy-3-(methoxymethyl)phenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCOCc1cc(CN[C@H]2C[C@H]3C(=O)N[C@@H](C)C(=O)N3C2)ccc1OC
InChIInChI=1S/C18H25N3O4/c1-11-18(23)21-9-14(7-15(21)17(22)20-11)19-8-12-4-5-16(25-3)13(6-12)10-24-2/h4-6,11,14-15,19H,7-10H2,1-3H3,(H,20,22)/t11-,14-,15-/m0/s1
InChIKeyOUNBBZGRMQCHRH-CQDKDKBSSA-N
XLogP0.42
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

Analyze (3S,7S,8aS)-7-[[4-methoxy-3-(methoxymethyl)phenyl]methylamino]-3-methyl-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-[[4-methoxy-3-(methoxymethyl)phenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7S,8aS)-7-[[4-methoxy-3-(methoxymethyl)phenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 126462207) is (3S,7S,8aS)-7-[[4-methoxy-3-(methoxymethyl)phenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,7S,8aS)-7-[[4-methoxy-3-(methoxymethyl)phenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7S,8aS)-7-[[4-methoxy-3-(methoxymethyl)phenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is COCc1cc(CN[C@H]2C[C@H]3C(=O)N[C@@H](C)C(=O)N3C2)ccc1OC.
What is the InChIKey of (3S,7S,8aS)-7-[[4-methoxy-3-(methoxymethyl)phenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is OUNBBZGRMQCHRH-CQDKDKBSSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-11-18(23)21-9-14(7-15(21)17(22)20-11)19-8-12-4-5-16(25-3)13(6-12)10-24-2/h4-6,11,14-15,19H,7-10H2,1-3H3,(H,20,22)/t11-,14-,15-/m0/s1.
What are the key properties of (3S,7S,8aS)-7-[[4-methoxy-3-(methoxymethyl)phenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-7-[[4-methoxy-3-(methoxymethyl)phenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 347.42 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-7-[[4-methoxy-3-(methoxymethyl)phenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 126462207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).