(4-chlorophenyl) (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate

C22H22ClN3O5 — CID 56852261

IUPAC(4-chlorophenyl) (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
SMILESO=C1N[C@@H](COCc2ccccc2)C(=O)N2CCN(C(=O)Oc3ccc(Cl)cc3)C[C@H]12
InChIInChI=1S/C22H22ClN3O5/c23-16-6-8-17(9-7-16)31-22(29)25-10-11-26-19(12-25)20(27)24-18(21(26)28)14-30-13-15-4-2-1-3-5-15/h1-9,18-19H,10-14H2,(H,24,27)/t18-,19+/m0/s1
InChIKeyPXGGQHUDFUAKPX-RBUKOAKNSA-N
MW443.89 g/mol
LogP2.07
Rot. Bonds5

About (4-chlorophenyl) (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate

(4-chlorophenyl) (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate (PubChem CID 56852261) has the molecular formula C22H22ClN3O5 and a molecular weight of 443.89 g/mol. Its IUPAC name is (4-chlorophenyl) (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
PubChem CID56852261
Molecular FormulaC22H22ClN3O5
Molecular Weight443.89 g/mol
Exact Mass443.12
IUPAC Name(4-chlorophenyl) (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
SMILESO=C1N[C@@H](COCc2ccccc2)C(=O)N2CCN(C(=O)Oc3ccc(Cl)cc3)C[C@H]12
InChIInChI=1S/C22H22ClN3O5/c23-16-6-8-17(9-7-16)31-22(29)25-10-11-26-19(12-25)20(27)24-18(21(26)28)14-30-13-15-4-2-1-3-5-15/h1-9,18-19H,10-14H2,(H,24,27)/t18-,19+/m0/s1
InChIKeyPXGGQHUDFUAKPX-RBUKOAKNSA-N
XLogP2.07
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-chlorophenyl) (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate with MolForge

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Related Compounds

benzyl (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56858955
(7S,9aR)-2-(4-methylbenzoyl)-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857036
benzyl (7S,9aR)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56856547
(4-fluorophenyl) (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56859830
(3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56852503
benzyl (7R,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 126460691
(4-methylphenyl) (7R,9aR)-7-methyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 126461314
(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
(7S,9aR)-2-[(3-methylsulfanylphenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56860579
(7S,9aR)-2-(4-chlorobenzoyl)-7-ethyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461689
(7S,9aR)-7-benzyl-2-[(4-chlorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56860524
(4-methylphenyl) (7S,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56860100

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of (4-chlorophenyl) (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate (CID 56852261) is (4-chlorophenyl) (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for (4-chlorophenyl) (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for (4-chlorophenyl) (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate is O=C1N[C@@H](COCc2ccccc2)C(=O)N2CCN(C(=O)Oc3ccc(Cl)cc3)C[C@H]12.
What is the InChIKey of (4-chlorophenyl) (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The InChIKey is PXGGQHUDFUAKPX-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H22ClN3O5/c23-16-6-8-17(9-7-16)31-22(29)25-10-11-26-19(12-25)20(27)24-18(21(26)28)14-30-13-15-4-2-1-3-5-15/h1-9,18-19H,10-14H2,(H,24,27)/t18-,19+/m0/s1.
What are the key properties of (4-chlorophenyl) (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
(4-chlorophenyl) (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate has a molecular weight of 443.89 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 56852261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).