(7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C19H23N5O3 — CID 126462034

IUPAC(7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCOc1cccc(CN2CCN3C(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H]3C2)c1
InChIInChI=1S/C19H23N5O3/c1-27-15-4-2-3-13(7-15)10-23-5-6-24-17(11-23)18(25)22-16(19(24)26)8-14-9-20-12-21-14/h2-4,7,9,12,16-17H,5-6,8,10-11H2,1H3,(H,20,21)(H,22,25)/t16-,17+/m0/s1
InChIKeyRMPCETKBLTVKKK-DLBZAZTESA-N
MW369.43 g/mol
LogP0.17
Rot. Bonds5

About (7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 126462034) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is (7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID126462034
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name(7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCOc1cccc(CN2CCN3C(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H]3C2)c1
InChIInChI=1S/C19H23N5O3/c1-27-15-4-2-3-13(7-15)10-23-5-6-24-17(11-23)18(25)22-16(19(24)26)8-14-9-20-12-21-14/h2-4,7,9,12,16-17H,5-6,8,10-11H2,1H3,(H,20,21)(H,22,25)/t16-,17+/m0/s1
InChIKeyRMPCETKBLTVKKK-DLBZAZTESA-N
XLogP0.17
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-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-(1H-imidazol-5-ylmethyl)-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56852340
(7R,9aS)-2-[(5-chlorothiophen-2-yl)methyl]-7-(1H-imidazol-5-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 133123327
(3S,9R)-11-[(3-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 126461245
(7R,9aR)-7-benzyl-2-[(3-fluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56851976
(7S,9aR)-7-(hydroxymethyl)-2-[(3-methylsulfanylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56860724
(7S,9aR)-7-[(4-methoxyphenyl)methyl]-2-[(2-methylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856616
(3R,9R)-11-[(3-methoxyphenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56852930
naphthalen-1-yl (7S,9aR)-7-(1H-imidazol-5-ylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56851934
(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)-2-[(3-methylsulfanylphenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56860579
3-(1H-imidazol-5-ylmethyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
CID 14185458
(7S,9aR)-7-[(4-chlorophenyl)methyl]-2-[(3,4-dimethylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126460853

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 126462034) is (7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is COc1cccc(CN2CCN3C(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H]3C2)c1.
What is the InChIKey of (7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is RMPCETKBLTVKKK-DLBZAZTESA-N. The full InChI is InChI=1S/C19H23N5O3/c1-27-15-4-2-3-13(7-15)10-23-5-6-24-17(11-23)18(25)22-16(19(24)26)8-14-9-20-12-21-14/h2-4,7,9,12,16-17H,5-6,8,10-11H2,1H3,(H,20,21)(H,22,25)/t16-,17+/m0/s1.
What are the key properties of (7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 369.43 g/mol, XLogP of 0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 126462034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).