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

C16H21N3O4 — CID 56855022

IUPAC(3S,7S,8aS)-3-(hydroxymethyl)-7-[(3-methoxyphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCOc1cccc(CN[C@H]2C[C@H]3C(=O)N[C@@H](CO)C(=O)N3C2)c1
InChIInChI=1S/C16H21N3O4/c1-23-12-4-2-3-10(5-12)7-17-11-6-14-15(21)18-13(9-20)16(22)19(14)8-11/h2-5,11,13-14,17,20H,6-9H2,1H3,(H,18,21)/t11-,13-,14-/m0/s1
InChIKeyYZPLVTURSJIYAR-UBHSHLNASA-N
MW319.36 g/mol
LogP-0.75
Rot. Bonds5

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

(3S,7S,8aS)-3-(hydroxymethyl)-7-[(3-methoxyphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 56855022) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (3S,7S,8aS)-3-(hydroxymethyl)-7-[(3-methoxyphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7S,8aS)-3-(hydroxymethyl)-7-[(3-methoxyphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID56855022
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(3S,7S,8aS)-3-(hydroxymethyl)-7-[(3-methoxyphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCOc1cccc(CN[C@H]2C[C@H]3C(=O)N[C@@H](CO)C(=O)N3C2)c1
InChIInChI=1S/C16H21N3O4/c1-23-12-4-2-3-10(5-12)7-17-11-6-14-15(21)18-13(9-20)16(22)19(14)8-11/h2-5,11,13-14,17,20H,6-9H2,1H3,(H,18,21)/t11-,13-,14-/m0/s1
InChIKeyYZPLVTURSJIYAR-UBHSHLNASA-N
XLogP-0.75
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3S,7S,8aS)-7-[(3-methoxyphenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461083
(3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126460736
N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-methoxybenzamide
CID 56854013
(3S,7S,8aS)-7-[(3-chlorophenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461880
(3S,7S,8aS)-7-(benzylamino)-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126462588
(3R,7S,8aS)-3-benzyl-7-[(2-methoxyphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56853027
(3S,7S,8aS)-7-[(2-methoxyphenyl)methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56854173
(3R,7S,8aS)-7-(benzylamino)-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56853219
(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
(3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56852503
(3R,7S,8aS)-7-[(3,4-difluorophenyl)methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56851900
N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-bromobenzamide
CID 56856160

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8aS)-3-(hydroxymethyl)-7-[(3-methoxyphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7S,8aS)-3-(hydroxymethyl)-7-[(3-methoxyphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 56855022) is (3S,7S,8aS)-3-(hydroxymethyl)-7-[(3-methoxyphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,7S,8aS)-3-(hydroxymethyl)-7-[(3-methoxyphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7S,8aS)-3-(hydroxymethyl)-7-[(3-methoxyphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is COc1cccc(CN[C@H]2C[C@H]3C(=O)N[C@@H](CO)C(=O)N3C2)c1.
What is the InChIKey of (3S,7S,8aS)-3-(hydroxymethyl)-7-[(3-methoxyphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is YZPLVTURSJIYAR-UBHSHLNASA-N. The full InChI is InChI=1S/C16H21N3O4/c1-23-12-4-2-3-10(5-12)7-17-11-6-14-15(21)18-13(9-20)16(22)19(14)8-11/h2-5,11,13-14,17,20H,6-9H2,1H3,(H,18,21)/t11-,13-,14-/m0/s1.
What are the key properties of (3S,7S,8aS)-3-(hydroxymethyl)-7-[(3-methoxyphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-3-(hydroxymethyl)-7-[(3-methoxyphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 319.36 g/mol, XLogP of -0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-3-(hydroxymethyl)-7-[(3-methoxyphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 56855022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).