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

C21H35N3O2 — CID 126461407

IUPAC(7S,9aR)-2,7-bis(cyclohexylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](CC2CCCCC2)C(=O)N2CCN(CC3CCCCC3)C[C@H]12
InChIInChI=1S/C21H35N3O2/c25-20-19-15-23(14-17-9-5-2-6-10-17)11-12-24(19)21(26)18(22-20)13-16-7-3-1-4-8-16/h16-19H,1-15H2,(H,22,25)/t18-,19+/m0/s1
InChIKeyGMDXOVNNMRIHSG-RBUKOAKNSA-N
MW361.53 g/mol
LogP2.55
Rot. Bonds4

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

(7S,9aR)-2,7-bis(cyclohexylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 126461407) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is (7S,9aR)-2,7-bis(cyclohexylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-2,7-bis(cyclohexylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID126461407
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name(7S,9aR)-2,7-bis(cyclohexylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](CC2CCCCC2)C(=O)N2CCN(CC3CCCCC3)C[C@H]12
InChIInChI=1S/C21H35N3O2/c25-20-19-15-23(14-17-9-5-2-6-10-17)11-12-24(19)21(26)18(22-20)13-16-7-3-1-4-8-16/h16-19H,1-15H2,(H,22,25)/t18-,19+/m0/s1
InChIKeyGMDXOVNNMRIHSG-RBUKOAKNSA-N
XLogP2.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-2,7-bis(cyclohexylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-2,7-bis(cyclohexylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 126461407) is (7S,9aR)-2,7-bis(cyclohexylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-2,7-bis(cyclohexylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-2,7-bis(cyclohexylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is O=C1N[C@@H](CC2CCCCC2)C(=O)N2CCN(CC3CCCCC3)C[C@H]12.
What is the InChIKey of (7S,9aR)-2,7-bis(cyclohexylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is GMDXOVNNMRIHSG-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H35N3O2/c25-20-19-15-23(14-17-9-5-2-6-10-17)11-12-24(19)21(26)18(22-20)13-16-7-3-1-4-8-16/h16-19H,1-15H2,(H,22,25)/t18-,19+/m0/s1.
What are the key properties of (7S,9aR)-2,7-bis(cyclohexylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-2,7-bis(cyclohexylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 361.53 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-2,7-bis(cyclohexylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 126461407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).