(7S,9aR)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C22H29N5O2 — CID 126461586

IUPAC(7S,9aR)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC(C)C[C@@H]1NC(=O)[C@H]2CN(Cc3cn(C)nc3-c3ccccc3)CCN2C1=O
InChIInChI=1S/C22H29N5O2/c1-15(2)11-18-22(29)27-10-9-26(14-19(27)21(28)23-18)13-17-12-25(3)24-20(17)16-7-5-4-6-8-16/h4-8,12,15,18-19H,9-11,13-14H2,1-3H3,(H,23,28)/t18-,19+/m0/s1
InChIKeyXTVACDTYTPLZCP-RBUKOAKNSA-N
MW395.51 g/mol
LogP1.64
Rot. Bonds5

About (7S,9aR)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 126461586) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (7S,9aR)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID126461586
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name(7S,9aR)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC(C)C[C@@H]1NC(=O)[C@H]2CN(Cc3cn(C)nc3-c3ccccc3)CCN2C1=O
InChIInChI=1S/C22H29N5O2/c1-15(2)11-18-22(29)27-10-9-26(14-19(27)21(28)23-18)13-17-12-25(3)24-20(17)16-7-5-4-6-8-16/h4-8,12,15,18-19H,9-11,13-14H2,1-3H3,(H,23,28)/t18-,19+/m0/s1
InChIKeyXTVACDTYTPLZCP-RBUKOAKNSA-N
XLogP1.64
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7S,9aR)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 126461586) is (7S,9aR)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is CC(C)C[C@@H]1NC(=O)[C@H]2CN(Cc3cn(C)nc3-c3ccccc3)CCN2C1=O.
What is the InChIKey of (7S,9aR)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is XTVACDTYTPLZCP-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-15(2)11-18-22(29)27-10-9-26(14-19(27)21(28)23-18)13-17-12-25(3)24-20(17)16-7-5-4-6-8-16/h4-8,12,15,18-19H,9-11,13-14H2,1-3H3,(H,23,28)/t18-,19+/m0/s1.
What are the key properties of (7S,9aR)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 395.51 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 126461586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).