(7S,9aR)-7-(cyclohexylmethyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C19H27N3O2S — CID 56857640

IUPAC(7S,9aR)-7-(cyclohexylmethyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](CC2CCCCC2)C(=O)N2CCN(Cc3ccsc3)C[C@H]12
InChIInChI=1S/C19H27N3O2S/c23-18-17-12-21(11-15-6-9-25-13-15)7-8-22(17)19(24)16(20-18)10-14-4-2-1-3-5-14/h6,9,13-14,16-17H,1-5,7-8,10-12H2,(H,20,23)/t16-,17+/m0/s1
InChIKeyHRQIOQQBZFZUAX-DLBZAZTESA-N
MW361.51 g/mol
LogP2.23
Rot. Bonds4

About (7S,9aR)-7-(cyclohexylmethyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-7-(cyclohexylmethyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56857640) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is (7S,9aR)-7-(cyclohexylmethyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-7-(cyclohexylmethyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56857640
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name(7S,9aR)-7-(cyclohexylmethyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](CC2CCCCC2)C(=O)N2CCN(Cc3ccsc3)C[C@H]12
InChIInChI=1S/C19H27N3O2S/c23-18-17-12-21(11-15-6-9-25-13-15)7-8-22(17)19(24)16(20-18)10-14-4-2-1-3-5-14/h6,9,13-14,16-17H,1-5,7-8,10-12H2,(H,20,23)/t16-,17+/m0/s1
InChIKeyHRQIOQQBZFZUAX-DLBZAZTESA-N
XLogP2.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7S,9aR)-7-(cyclohexylmethyl)-2-(thiophen-3-ylmethyl)-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-aminobutyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56858767
(7S,9aR)-2,7-bis(cyclohexylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461407
(7S,9aR)-7-(cyclohexylmethyl)-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56860184
(7S,9aR)-7,8-dimethyl-2-(thiophen-3-ylmethyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56857653
(7R,9aR)-2-(cyclohexylmethyl)-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461247
7-(cyclohexylmethyl)-2-(2-hydroxyacetyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 73134596
(7S,9aR)-7-(cyclohexylmethyl)-2-(4-methylbenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855220
(7S,9aR)-7-(cyclohexylmethyl)-2-(2,5-difluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855307
(7S,9aR)-7-benzyl-2-[(4-chlorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56860524
(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
3-(cyclohexylmethyl)-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazine-1,4-dione
CID 73134613
(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

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-(cyclohexylmethyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-7-(cyclohexylmethyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56857640) is (7S,9aR)-7-(cyclohexylmethyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-7-(cyclohexylmethyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-7-(cyclohexylmethyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is O=C1N[C@@H](CC2CCCCC2)C(=O)N2CCN(Cc3ccsc3)C[C@H]12.
What is the InChIKey of (7S,9aR)-7-(cyclohexylmethyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is HRQIOQQBZFZUAX-DLBZAZTESA-N. The full InChI is InChI=1S/C19H27N3O2S/c23-18-17-12-21(11-15-6-9-25-13-15)7-8-22(17)19(24)16(20-18)10-14-4-2-1-3-5-14/h6,9,13-14,16-17H,1-5,7-8,10-12H2,(H,20,23)/t16-,17+/m0/s1.
What are the key properties of (7S,9aR)-7-(cyclohexylmethyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-7-(cyclohexylmethyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 361.51 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7-(cyclohexylmethyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56857640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).