7-benzyl-2-[2-(4-benzylpiperazin-1-yl)-1-(furan-2-yl)-2-oxoethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C31H35N5O4 — CID 20769418

IUPAC7-benzyl-2-[2-(4-benzylpiperazin-1-yl)-1-(furan-2-yl)-2-oxoethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1NC(Cc2ccccc2)C(=O)N2CCN(C(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccco3)CC12
InChIInChI=1S/C31H35N5O4/c37-29-26-22-35(17-18-36(26)30(38)25(32-29)20-23-8-3-1-4-9-23)28(27-12-7-19-40-27)31(39)34-15-13-33(14-16-34)21-24-10-5-2-6-11-24/h1-12,19,25-26,28H,13-18,20-22H2,(H,32,37)
InChIKeyXMGUXMWCDPDCDJ-UHFFFAOYSA-N
MW541.65 g/mol
LogP1.92
Rot. Bonds7

About 7-benzyl-2-[2-(4-benzylpiperazin-1-yl)-1-(furan-2-yl)-2-oxoethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

7-benzyl-2-[2-(4-benzylpiperazin-1-yl)-1-(furan-2-yl)-2-oxoethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 20769418) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is 7-benzyl-2-[2-(4-benzylpiperazin-1-yl)-1-(furan-2-yl)-2-oxoethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name7-benzyl-2-[2-(4-benzylpiperazin-1-yl)-1-(furan-2-yl)-2-oxoethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID20769418
Molecular FormulaC31H35N5O4
Molecular Weight541.65 g/mol
Exact Mass541.27
IUPAC Name7-benzyl-2-[2-(4-benzylpiperazin-1-yl)-1-(furan-2-yl)-2-oxoethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1NC(Cc2ccccc2)C(=O)N2CCN(C(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccco3)CC12
InChIInChI=1S/C31H35N5O4/c37-29-26-22-35(17-18-36(26)30(38)25(32-29)20-23-8-3-1-4-9-23)28(27-12-7-19-40-27)31(39)34-15-13-33(14-16-34)21-24-10-5-2-6-11-24/h1-12,19,25-26,28H,13-18,20-22H2,(H,32,37)
InChIKeyXMGUXMWCDPDCDJ-UHFFFAOYSA-N
XLogP1.92
TPSA89.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-benzyl-2-[2-(4-benzylpiperazin-1-yl)-1-(furan-2-yl)-2-oxoethyl]-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-benzyl-2-[(4-chlorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56860524
2-(2-aminopropanoyl)-7-benzyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 78455039
(7R,9aS)-7-benzyl-6,9-dioxo-N-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 7156119
benzyl (7S,9aR)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56856547
7-benzyl-2-(cyclohexanecarbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 73135129
(7S,9aR)-7-benzyl-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56858311
(7R,9aR)-7-benzyl-2-(thiophene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856006
(7R,9aR)-7-benzyl-2-[(3-fluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56851976
(7R,9aR)-7-benzyl-2-[(2-fluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854096
(7R,9aR)-7-benzyl-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56859753
5-[(7S,9aS)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-5-oxopentanoate
CID 11885856
(7R,9aR)-7-benzyl-2-(3-fluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 11887341

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-2-[2-(4-benzylpiperazin-1-yl)-1-(furan-2-yl)-2-oxoethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of 7-benzyl-2-[2-(4-benzylpiperazin-1-yl)-1-(furan-2-yl)-2-oxoethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 20769418) is 7-benzyl-2-[2-(4-benzylpiperazin-1-yl)-1-(furan-2-yl)-2-oxoethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for 7-benzyl-2-[2-(4-benzylpiperazin-1-yl)-1-(furan-2-yl)-2-oxoethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for 7-benzyl-2-[2-(4-benzylpiperazin-1-yl)-1-(furan-2-yl)-2-oxoethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is O=C1NC(Cc2ccccc2)C(=O)N2CCN(C(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccco3)CC12.
What is the InChIKey of 7-benzyl-2-[2-(4-benzylpiperazin-1-yl)-1-(furan-2-yl)-2-oxoethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is XMGUXMWCDPDCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4/c37-29-26-22-35(17-18-36(26)30(38)25(32-29)20-23-8-3-1-4-9-23)28(27-12-7-19-40-27)31(39)34-15-13-33(14-16-34)21-24-10-5-2-6-11-24/h1-12,19,25-26,28H,13-18,20-22H2,(H,32,37).
What are the key properties of 7-benzyl-2-[2-(4-benzylpiperazin-1-yl)-1-(furan-2-yl)-2-oxoethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
7-benzyl-2-[2-(4-benzylpiperazin-1-yl)-1-(furan-2-yl)-2-oxoethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 541.65 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2-[2-(4-benzylpiperazin-1-yl)-1-(furan-2-yl)-2-oxoethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 20769418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).