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

C22H21N5O4 — CID 56851934

IUPACnaphthalen-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
SMILESO=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCN(C(=O)Oc3cccc4ccccc34)C[C@H]12
InChIInChI=1S/C22H21N5O4/c28-20-18-12-26(22(30)31-19-7-3-5-14-4-1-2-6-16(14)19)8-9-27(18)21(29)17(25-20)10-15-11-23-13-24-15/h1-7,11,13,17-18H,8-10,12H2,(H,23,24)(H,25,28)/t17-,18+/m0/s1
InChIKeyUEQQPSYBHMIWTJ-ZWKOTPCHSA-N
MW419.44 g/mol
LogP1.32
Rot. Bonds3

About 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

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 (PubChem CID 56851934) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namenaphthalen-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
PubChem CID56851934
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Namenaphthalen-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
SMILESO=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCN(C(=O)Oc3cccc4ccccc34)C[C@H]12
InChIInChI=1S/C22H21N5O4/c28-20-18-12-26(22(30)31-19-7-3-5-14-4-1-2-6-16(14)19)8-9-27(18)21(29)17(25-20)10-15-11-23-13-24-15/h1-7,11,13,17-18H,8-10,12H2,(H,23,24)(H,25,28)/t17-,18+/m0/s1
InChIKeyUEQQPSYBHMIWTJ-ZWKOTPCHSA-N
XLogP1.32
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCN(C(=O)Oc3cccc4ccccc34)C[C@H]12.
What is the InChIKey of 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?
The InChIKey is UEQQPSYBHMIWTJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H21N5O4/c28-20-18-12-26(22(30)31-19-7-3-5-14-4-1-2-6-16(14)19)8-9-27(18)21(29)17(25-20)10-15-11-23-13-24-15/h1-7,11,13,17-18H,8-10,12H2,(H,23,24)(H,25,28)/t17-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 419.44 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56851934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).