(9aS)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C19H26N4O2 — CID 95143453

IUPAC(9aS)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCc1cc(CN2CCN3C(=O)CNC(=O)[C@@H]3C2)ccc1N1CCCC1
InChIInChI=1S/C19H26N4O2/c1-14-10-15(4-5-16(14)22-6-2-3-7-22)12-21-8-9-23-17(13-21)19(25)20-11-18(23)24/h4-5,10,17H,2-3,6-9,11-13H2,1H3,(H,20,25)/t17-/m0/s1
InChIKeyHDSWRVDEIUBUBO-KRWDZBQOSA-N
MW342.44 g/mol
LogP0.74
Rot. Bonds3

About (9aS)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(9aS)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 95143453) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (9aS)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(9aS)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID95143453
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name(9aS)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCc1cc(CN2CCN3C(=O)CNC(=O)[C@@H]3C2)ccc1N1CCCC1
InChIInChI=1S/C19H26N4O2/c1-14-10-15(4-5-16(14)22-6-2-3-7-22)12-21-8-9-23-17(13-21)19(25)20-11-18(23)24/h4-5,10,17H,2-3,6-9,11-13H2,1H3,(H,20,25)/t17-/m0/s1
InChIKeyHDSWRVDEIUBUBO-KRWDZBQOSA-N
XLogP0.74
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze (9aS)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Related Compounds

(9aR)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 95141406
2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 50972250
2-[(1-methylindol-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 171398245
(3S,9R)-11-[(3-fluoro-4-methylphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56854982
(9aR)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 95122180
(9aS)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 95208621
(7R,9aR)-2-[(3,4-dimethylphenyl)methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857278
(7S,9aR)-7-[(4-chlorophenyl)methyl]-2-[(3,4-dimethylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126460853
1-[4-(chloromethyl)-2-methylphenyl]azocane
CID 63539921
(9aS)-2-[[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 95563604
(7S,9aR)-7-[(4-chlorophenyl)methyl]-2-[(3-fluoro-4-methylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855621
(2R)-4-[(4-fluorophenyl)methyl]-1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-methylpiperazine
CID 46950614

Frequently Asked Questions

What is the IUPAC name of (9aS)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (9aS)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 95143453) is (9aS)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (9aS)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (9aS)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is Cc1cc(CN2CCN3C(=O)CNC(=O)[C@@H]3C2)ccc1N1CCCC1.
What is the InChIKey of (9aS)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is HDSWRVDEIUBUBO-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-14-10-15(4-5-16(14)22-6-2-3-7-22)12-21-8-9-23-17(13-21)19(25)20-11-18(23)24/h4-5,10,17H,2-3,6-9,11-13H2,1H3,(H,20,25)/t17-/m0/s1.
What are the key properties of (9aS)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(9aS)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 342.44 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 95143453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).