(7S,9aR)-7-benzyl-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C25H32N4O2S — CID 56858311

IUPAC(7S,9aR)-7-benzyl-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccc(CN4CCCCC4)s3)C[C@H]12
InChIInChI=1S/C25H32N4O2S/c30-24-23-18-28(17-21-10-9-20(32-21)16-27-11-5-2-6-12-27)13-14-29(23)25(31)22(26-24)15-19-7-3-1-4-8-19/h1,3-4,7-10,22-23H,2,5-6,11-18H2,(H,26,30)/t22-,23+/m0/s1
InChIKeyYYEHTPMEUIXRET-XZOQPEGZSA-N
MW452.62 g/mol
LogP2.49
Rot. Bonds6

About (7S,9aR)-7-benzyl-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-7-benzyl-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56858311) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is (7S,9aR)-7-benzyl-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-7-benzyl-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56858311
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name(7S,9aR)-7-benzyl-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccc(CN4CCCCC4)s3)C[C@H]12
InChIInChI=1S/C25H32N4O2S/c30-24-23-18-28(17-21-10-9-20(32-21)16-27-11-5-2-6-12-27)13-14-29(23)25(31)22(26-24)15-19-7-3-1-4-8-19/h1,3-4,7-10,22-23H,2,5-6,11-18H2,(H,26,30)/t22-,23+/m0/s1
InChIKeyYYEHTPMEUIXRET-XZOQPEGZSA-N
XLogP2.49
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7S,9aR)-7-benzyl-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]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-chlorophenyl)methyl]-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 131915968
(7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56852340
(7S,9aR)-7-benzyl-2-[(4-chlorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56860524
(7R,9aR)-7-benzyl-2-[(2-fluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854096
(7R,9aR)-7-benzyl-2-[(3-fluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56851976
7-benzyl-2-(cyclohexanecarbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 73135129
(7S,9aR)-7-ethyl-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855888
(7S,9aR)-7-(1H-indol-3-ylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855609
(7R,9aS)-2-[(5-chlorothiophen-2-yl)methyl]-7-(1H-imidazol-5-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 133123327
(7R,9aR)-2-(cyclohexylmethyl)-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461247
(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,9aS)-7-benzyl-6,9-dioxo-N-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 7156119

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-benzyl-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-7-benzyl-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56858311) is (7S,9aR)-7-benzyl-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-7-benzyl-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-7-benzyl-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccc(CN4CCCCC4)s3)C[C@H]12.
What is the InChIKey of (7S,9aR)-7-benzyl-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is YYEHTPMEUIXRET-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H32N4O2S/c30-24-23-18-28(17-21-10-9-20(32-21)16-27-11-5-2-6-12-27)13-14-29(23)25(31)22(26-24)15-19-7-3-1-4-8-19/h1,3-4,7-10,22-23H,2,5-6,11-18H2,(H,26,30)/t22-,23+/m0/s1.
What are the key properties of (7S,9aR)-7-benzyl-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-7-benzyl-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 452.62 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7-benzyl-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56858311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).