(4S,9aR)-2-benzyl-N-cyclohexyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxamide

C23H36N4O2 — CID 124873487

IUPAC(4S,9aR)-2-benzyl-N-cyclohexyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxamide
SMILESC[C@@]1(CO)CN(Cc2ccccc2)C[C@@H]2CN(C(=O)NC3CCCCC3)CCN21
InChIInChI=1S/C23H36N4O2/c1-23(18-28)17-25(14-19-8-4-2-5-9-19)15-21-16-26(12-13-27(21)23)22(29)24-20-10-6-3-7-11-20/h2,4-5,8-9,20-21,28H,3,6-7,10-18H2,1H3,(H,24,29)/t21-,23+/m1/s1
InChIKeyBEMMPQOTFOZXAE-GGAORHGYSA-N
MW400.57 g/mol
LogP2.28
Rot. Bonds4

About (4S,9aR)-2-benzyl-N-cyclohexyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxamide

(4S,9aR)-2-benzyl-N-cyclohexyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxamide (PubChem CID 124873487) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is (4S,9aR)-2-benzyl-N-cyclohexyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxamide.

Molecular Properties

Compound Name(4S,9aR)-2-benzyl-N-cyclohexyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxamide
PubChem CID124873487
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name(4S,9aR)-2-benzyl-N-cyclohexyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxamide
SMILESC[C@@]1(CO)CN(Cc2ccccc2)C[C@@H]2CN(C(=O)NC3CCCCC3)CCN21
InChIInChI=1S/C23H36N4O2/c1-23(18-28)17-25(14-19-8-4-2-5-9-19)15-21-16-26(12-13-27(21)23)22(29)24-20-10-6-3-7-11-20/h2,4-5,8-9,20-21,28H,3,6-7,10-18H2,1H3,(H,24,29)/t21-,23+/m1/s1
InChIKeyBEMMPQOTFOZXAE-GGAORHGYSA-N
XLogP2.28
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S,9aR)-2-benzyl-N-cyclohexyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-2-benzyl-N-cyclohexyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxamide?
The IUPAC name of (4S,9aR)-2-benzyl-N-cyclohexyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxamide (CID 124873487) is (4S,9aR)-2-benzyl-N-cyclohexyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxamide.
What is the SMILES notation for (4S,9aR)-2-benzyl-N-cyclohexyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxamide?
The canonical SMILES for (4S,9aR)-2-benzyl-N-cyclohexyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxamide is C[C@@]1(CO)CN(Cc2ccccc2)C[C@@H]2CN(C(=O)NC3CCCCC3)CCN21.
What is the InChIKey of (4S,9aR)-2-benzyl-N-cyclohexyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxamide?
The InChIKey is BEMMPQOTFOZXAE-GGAORHGYSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-23(18-28)17-25(14-19-8-4-2-5-9-19)15-21-16-26(12-13-27(21)23)22(29)24-20-10-6-3-7-11-20/h2,4-5,8-9,20-21,28H,3,6-7,10-18H2,1H3,(H,24,29)/t21-,23+/m1/s1.
What are the key properties of (4S,9aR)-2-benzyl-N-cyclohexyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxamide?
(4S,9aR)-2-benzyl-N-cyclohexyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxamide has a molecular weight of 400.57 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aR)-2-benzyl-N-cyclohexyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxamide is sourced from PubChem (CID 124873487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).