(7S,9aR)-7-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C16H21N3O4 — CID 56854011

IUPAC(7S,9aR)-7-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCOc1ccccc1CN1CCN2C(=O)[C@H](CO)NC(=O)[C@H]2C1
InChIInChI=1S/C16H21N3O4/c1-23-14-5-3-2-4-11(14)8-18-6-7-19-13(9-18)15(21)17-12(10-20)16(19)22/h2-5,12-13,20H,6-10H2,1H3,(H,17,21)/t12-,13+/m0/s1
InChIKeyFADLWTPGBIINJL-QWHCGFSZSA-N
MW319.36 g/mol
LogP-0.80
Rot. Bonds4

About (7S,9aR)-7-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-7-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56854011) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (7S,9aR)-7-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-7-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56854011
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(7S,9aR)-7-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCOc1ccccc1CN1CCN2C(=O)[C@H](CO)NC(=O)[C@H]2C1
InChIInChI=1S/C16H21N3O4/c1-23-14-5-3-2-4-11(14)8-18-6-7-19-13(9-18)15(21)17-12(10-20)16(19)22/h2-5,12-13,20H,6-10H2,1H3,(H,17,21)/t12-,13+/m0/s1
InChIKeyFADLWTPGBIINJL-QWHCGFSZSA-N
XLogP-0.80
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7S,9aR)-7-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Related Compounds

(7S,9aR)-7-[(4-methoxyphenyl)methyl]-2-[(2-methylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856616
(7R,9aR)-7-benzyl-2-[(2-fluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854096
(7S,9aR)-7-ethyl-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856127
(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
(7S,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856618
1-[(2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 24904459
(7S,9aR)-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856634
1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]ethanone
CID 63845803
(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
1-cyclopropyl-4-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 70722242
(7R,9aR)-7-(hydroxymethyl)-2-(naphthalene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857921
6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one
CID 74361542

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-7-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56854011) is (7S,9aR)-7-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-7-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-7-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is COc1ccccc1CN1CCN2C(=O)[C@H](CO)NC(=O)[C@H]2C1.
What is the InChIKey of (7S,9aR)-7-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is FADLWTPGBIINJL-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-23-14-5-3-2-4-11(14)8-18-6-7-19-13(9-18)15(21)17-12(10-20)16(19)22/h2-5,12-13,20H,6-10H2,1H3,(H,17,21)/t12-,13+/m0/s1.
What are the key properties of (7S,9aR)-7-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-7-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 319.36 g/mol, XLogP of -0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56854011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).