(7R,9aR)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C16H25N5O3 — CID 56918380

IUPAC(7R,9aR)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCCn1cc(CN2CCN3C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]3C2)c(C)n1
InChIInChI=1S/C16H25N5O3/c1-4-20-8-12(10(2)18-20)7-19-5-6-21-13(9-19)15(23)17-14(11(3)22)16(21)24/h8,11,13-14,22H,4-7,9H2,1-3H3,(H,17,23)/t11-,13+,14+/m0/s1
InChIKeyOEYFIZXDAALQBI-IACUBPJLSA-N
MW335.41 g/mol
LogP-0.90
Rot. Bonds4

About (7R,9aR)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7R,9aR)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56918380) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is (7R,9aR)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7R,9aR)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56918380
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name(7R,9aR)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCCn1cc(CN2CCN3C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]3C2)c(C)n1
InChIInChI=1S/C16H25N5O3/c1-4-20-8-12(10(2)18-20)7-19-5-6-21-13(9-19)15(23)17-14(11(3)22)16(21)24/h8,11,13-14,22H,4-7,9H2,1-3H3,(H,17,23)/t11-,13+,14+/m0/s1
InChIKeyOEYFIZXDAALQBI-IACUBPJLSA-N
XLogP-0.90
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7R,9aR)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-[(1S)-1-hydroxyethyl]-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-[(1R)-1-hydroxyethyl]-2-(quinolin-8-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56859833
(7R,9aR)-7-[(1S)-1-hydroxyethyl]-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856756
(7R,9aR)-7-[(1S)-1-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856608
(3S,7S,8aS)-7-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461730
[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-3-yl]methanol
CID 43817876
(7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855059
(7R,9aR)-2-[(5-methylthiophen-2-yl)methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854940
(7S,9aR)-7-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56858687
(7S,9aR)-7-propan-2-yl-2-(pyridin-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854000
(7S,9aR)-7-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461458
(7S,9aR)-7-[(2S)-butan-2-yl]-2-(3-methylbutyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854048
(7S,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461179

Frequently Asked Questions

What is the IUPAC name of (7R,9aR)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7R,9aR)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56918380) is (7R,9aR)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7R,9aR)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7R,9aR)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is CCn1cc(CN2CCN3C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]3C2)c(C)n1.
What is the InChIKey of (7R,9aR)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is OEYFIZXDAALQBI-IACUBPJLSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-4-20-8-12(10(2)18-20)7-19-5-6-21-13(9-19)15(23)17-14(11(3)22)16(21)24/h8,11,13-14,22H,4-7,9H2,1-3H3,(H,17,23)/t11-,13+,14+/m0/s1.
What are the key properties of (7R,9aR)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7R,9aR)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 335.41 g/mol, XLogP of -0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9aR)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56918380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).