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

C23H25N3O5 — CID 56858955

IUPACbenzyl (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)OCc3ccccc3)C[C@H]12
InChIInChI=1S/C23H25N3O5/c27-21-20-13-25(23(29)31-15-18-9-5-2-6-10-18)11-12-26(20)22(28)19(24-21)16-30-14-17-7-3-1-4-8-17/h1-10,19-20H,11-16H2,(H,24,27)/t19-,20+/m0/s1
InChIKeyVLJWMOGRBCQLGP-VQTJNVASSA-N
MW423.47 g/mol
LogP1.55
Rot. Bonds6

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

benzyl (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate (PubChem CID 56858955) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is benzyl (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
PubChem CID56858955
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Namebenzyl (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)OCc3ccccc3)C[C@H]12
InChIInChI=1S/C23H25N3O5/c27-21-20-13-25(23(29)31-15-18-9-5-2-6-10-18)11-12-26(20)22(28)19(24-21)16-30-14-17-7-3-1-4-8-17/h1-10,19-20H,11-16H2,(H,24,27)/t19-,20+/m0/s1
InChIKeyVLJWMOGRBCQLGP-VQTJNVASSA-N
XLogP1.55
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (7S,9aR)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56856547
(4-chlorophenyl) (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56852261
(7S,9aR)-2-(4-methylbenzoyl)-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857036
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
benzyl (4aR)-8,9-dichloro-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
CID 11246753
(7S,9aR)-2-[(3-methylsulfanylphenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56860579
benzyl 3-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxylate
CID 171770647
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
(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 aziridine-1-carboxylate;silane
CID 158496499
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
benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012

Frequently Asked Questions

What is the IUPAC name of benzyl (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of benzyl (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate (CID 56858955) is benzyl (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 benzyl (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for benzyl (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)OCc3ccccc3)C[C@H]12.
What is the InChIKey of benzyl (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The InChIKey is VLJWMOGRBCQLGP-VQTJNVASSA-N. The full InChI is InChI=1S/C23H25N3O5/c27-21-20-13-25(23(29)31-15-18-9-5-2-6-10-18)11-12-26(20)22(28)19(24-21)16-30-14-17-7-3-1-4-8-17/h1-10,19-20H,11-16H2,(H,24,27)/t19-,20+/m0/s1.
What are the key properties of benzyl (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
benzyl (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 423.47 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (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 56858955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).