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

C21H32N4O3 — CID 56856503

IUPAC(3S,7S,8aS)-7-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCN(CC)Cc1cc(CN[C@H]2C[C@H]3C(=O)N[C@@H](C)C(=O)N3C2)ccc1OC
InChIInChI=1S/C21H32N4O3/c1-5-24(6-2)12-16-9-15(7-8-19(16)28-4)11-22-17-10-18-20(26)23-14(3)21(27)25(18)13-17/h7-9,14,17-18,22H,5-6,10-13H2,1-4H3,(H,23,26)/t14-,17-,18-/m0/s1
InChIKeyXSPXGRLNACTZSC-WBAXXEDZSA-N
MW388.51 g/mol
LogP1.11
Rot. Bonds8

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

(3S,7S,8aS)-7-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 56856503) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is (3S,7S,8aS)-7-[[3-(diethylaminomethyl)-4-methoxyphenyl]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-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID56856503
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name(3S,7S,8aS)-7-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCN(CC)Cc1cc(CN[C@H]2C[C@H]3C(=O)N[C@@H](C)C(=O)N3C2)ccc1OC
InChIInChI=1S/C21H32N4O3/c1-5-24(6-2)12-16-9-15(7-8-19(16)28-4)11-22-17-10-18-20(26)23-14(3)21(27)25(18)13-17/h7-9,14,17-18,22H,5-6,10-13H2,1-4H3,(H,23,26)/t14-,17-,18-/m0/s1
InChIKeyXSPXGRLNACTZSC-WBAXXEDZSA-N
XLogP1.11
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.11
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-[[3-(diethylaminomethyl)-4-methoxyphenyl]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-[[3-(diethylaminomethyl)-4-methoxyphenyl]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-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 56856503) is (3S,7S,8aS)-7-[[3-(diethylaminomethyl)-4-methoxyphenyl]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-[[3-(diethylaminomethyl)-4-methoxyphenyl]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-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is CCN(CC)Cc1cc(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-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is XSPXGRLNACTZSC-WBAXXEDZSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-5-24(6-2)12-16-9-15(7-8-19(16)28-4)11-22-17-10-18-20(26)23-14(3)21(27)25(18)13-17/h7-9,14,17-18,22H,5-6,10-13H2,1-4H3,(H,23,26)/t14-,17-,18-/m0/s1.
What are the key properties of (3S,7S,8aS)-7-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-7-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 388.51 g/mol, XLogP of 1.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-7-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 56856503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).