1-[(4S,9aR)-2-(4-chlorobenzoyl)-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone

C19H26ClN3O4 — CID 125418288

IUPAC1-[(4S,9aR)-2-(4-chlorobenzoyl)-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN2[C@@H](C1)CN(C(=O)c1ccc(Cl)cc1)C[C@@]2(C)CO
InChIInChI=1S/C19H26ClN3O4/c1-19(13-24)12-22(18(26)14-3-5-15(20)6-4-14)10-16-9-21(7-8-23(16)19)17(25)11-27-2/h3-6,16,24H,7-13H2,1-2H3/t16-,19-/m0/s1
InChIKeyQVACUICTWCILKX-LPHOPBHVSA-N
MW395.89 g/mol
LogP0.71
Rot. Bonds4

About 1-[(4S,9aR)-2-(4-chlorobenzoyl)-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone

1-[(4S,9aR)-2-(4-chlorobenzoyl)-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone (PubChem CID 125418288) has the molecular formula C19H26ClN3O4 and a molecular weight of 395.89 g/mol. Its IUPAC name is 1-[(4S,9aR)-2-(4-chlorobenzoyl)-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(4S,9aR)-2-(4-chlorobenzoyl)-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone
PubChem CID125418288
Molecular FormulaC19H26ClN3O4
Molecular Weight395.89 g/mol
Exact Mass395.16
IUPAC Name1-[(4S,9aR)-2-(4-chlorobenzoyl)-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN2[C@@H](C1)CN(C(=O)c1ccc(Cl)cc1)C[C@@]2(C)CO
InChIInChI=1S/C19H26ClN3O4/c1-19(13-24)12-22(18(26)14-3-5-15(20)6-4-14)10-16-9-21(7-8-23(16)19)17(25)11-27-2/h3-6,16,24H,7-13H2,1-2H3/t16-,19-/m0/s1
InChIKeyQVACUICTWCILKX-LPHOPBHVSA-N
XLogP0.71
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4S,9aR)-2-(4-chlorobenzoyl)-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone with MolForge

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Related Compounds

1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108544814
[(9aS)-2-(4-chlorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-(4-fluorophenyl)methanone
CID 124876358
1-[2-benzyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenoxyethanone
CID 162937504
(4-chlorophenyl)-[2-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]methanone
CID 162800332
(4-chlorophenyl)-(8-cyclohexyl-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)methanone
CID 162980604
N-benzyl-8-(4-chlorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 162800380
2-[2-[8-(4-chlorobenzoyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl]-2-oxoethoxy]acetic acid
CID 162790507
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
[8-(2-methoxybenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-phenylmethanone
CID 162800417
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547312
1-[4-(3-bromo-4-chlorobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 103841681
[(9aS)-8-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-phenylmethanone
CID 124877093

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,9aR)-2-(4-chlorobenzoyl)-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone?
The IUPAC name of 1-[(4S,9aR)-2-(4-chlorobenzoyl)-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone (CID 125418288) is 1-[(4S,9aR)-2-(4-chlorobenzoyl)-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(4S,9aR)-2-(4-chlorobenzoyl)-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(4S,9aR)-2-(4-chlorobenzoyl)-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone is COCC(=O)N1CCN2[C@@H](C1)CN(C(=O)c1ccc(Cl)cc1)C[C@@]2(C)CO.
What is the InChIKey of 1-[(4S,9aR)-2-(4-chlorobenzoyl)-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone?
The InChIKey is QVACUICTWCILKX-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H26ClN3O4/c1-19(13-24)12-22(18(26)14-3-5-15(20)6-4-14)10-16-9-21(7-8-23(16)19)17(25)11-27-2/h3-6,16,24H,7-13H2,1-2H3/t16-,19-/m0/s1.
What are the key properties of 1-[(4S,9aR)-2-(4-chlorobenzoyl)-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone?
1-[(4S,9aR)-2-(4-chlorobenzoyl)-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone has a molecular weight of 395.89 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,9aR)-2-(4-chlorobenzoyl)-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone is sourced from PubChem (CID 125418288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).