(7S,9aR)-2-[4-(dimethylamino)benzoyl]-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C21H24N4O3S — CID 7051957

IUPAC(7S,9aR)-2-[4-(dimethylamino)benzoyl]-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCN(C)c1ccc(C(=O)N2CCN3C(=O)[C@H](Cc4cccs4)NC(=O)[C@H]3C2)cc1
InChIInChI=1S/C21H24N4O3S/c1-23(2)15-7-5-14(6-8-15)20(27)24-9-10-25-18(13-24)19(26)22-17(21(25)28)12-16-4-3-11-29-16/h3-8,11,17-18H,9-10,12-13H2,1-2H3,(H,22,26)/t17-,18+/m0/s1
InChIKeyMNFNOPQWDLVSOC-ZWKOTPCHSA-N
MW412.52 g/mol
LogP1.21
Rot. Bonds4

About (7S,9aR)-2-[4-(dimethylamino)benzoyl]-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-2-[4-(dimethylamino)benzoyl]-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 7051957) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is (7S,9aR)-2-[4-(dimethylamino)benzoyl]-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-2-[4-(dimethylamino)benzoyl]-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID7051957
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name(7S,9aR)-2-[4-(dimethylamino)benzoyl]-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCN(C)c1ccc(C(=O)N2CCN3C(=O)[C@H](Cc4cccs4)NC(=O)[C@H]3C2)cc1
InChIInChI=1S/C21H24N4O3S/c1-23(2)15-7-5-14(6-8-15)20(27)24-9-10-25-18(13-24)19(26)22-17(21(25)28)12-16-4-3-11-29-16/h3-8,11,17-18H,9-10,12-13H2,1-2H3,(H,22,26)/t17-,18+/m0/s1
InChIKeyMNFNOPQWDLVSOC-ZWKOTPCHSA-N
XLogP1.21
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7S,9aR)-2-[4-(dimethylamino)benzoyl]-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Related Compounds

(7R,9aR)-2-(2-hydroxyacetyl)-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 11865550
(7S,9aR)-N-cyclohexyl-6,9-dioxo-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 7156537
2-methylsulfonyl-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 163180318
(7R,9aR)-7-benzyl-2-(thiophene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856006
(7S,9aR)-7-(hydroxymethyl)-2-(thiophene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461409
(7S,9aR)-2-(4-chlorobenzoyl)-7-ethyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461689
(7R,9aR)-7-benzyl-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56859753
(7R,9aR)-7-[(4-hydroxyphenyl)methyl]-2-(4-methylbenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461917
(7R,9aR)-7-(hydroxymethyl)-2-(4-methoxybenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461749
(7S,9aR)-2-(4-chlorobenzoyl)-7-[(4-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856861
(7R,9aR)-7-(hydroxymethyl)-2-(naphthalene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857921
(7S,9aR)-7-(cyclohexylmethyl)-2-(4-methylbenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855220

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-2-[4-(dimethylamino)benzoyl]-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-2-[4-(dimethylamino)benzoyl]-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 7051957) is (7S,9aR)-2-[4-(dimethylamino)benzoyl]-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-2-[4-(dimethylamino)benzoyl]-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-2-[4-(dimethylamino)benzoyl]-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is CN(C)c1ccc(C(=O)N2CCN3C(=O)[C@H](Cc4cccs4)NC(=O)[C@H]3C2)cc1.
What is the InChIKey of (7S,9aR)-2-[4-(dimethylamino)benzoyl]-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is MNFNOPQWDLVSOC-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-23(2)15-7-5-14(6-8-15)20(27)24-9-10-25-18(13-24)19(26)22-17(21(25)28)12-16-4-3-11-29-16/h3-8,11,17-18H,9-10,12-13H2,1-2H3,(H,22,26)/t17-,18+/m0/s1.
What are the key properties of (7S,9aR)-2-[4-(dimethylamino)benzoyl]-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-2-[4-(dimethylamino)benzoyl]-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 412.52 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-2-[4-(dimethylamino)benzoyl]-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 7051957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).