ethyl 4-[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C17H22N4O5 — CID 95230982

IUPACethyl 4-[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N2CCN3C(=O)CNC(=O)[C@H]3C2)c1C
InChIInChI=1S/C17H22N4O5/c1-4-26-17(25)14-9(2)13(10(3)19-14)16(24)20-5-6-21-11(8-20)15(23)18-7-12(21)22/h11,19H,4-8H2,1-3H3,(H,18,23)/t11-/m1/s1
InChIKeySYLNTOVUNDVESW-LLVKDONJSA-N
MW362.39 g/mol
LogP-0.41
Rot. Bonds3

About ethyl 4-[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 95230982) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is ethyl 4-[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID95230982
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Nameethyl 4-[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N2CCN3C(=O)CNC(=O)[C@H]3C2)c1C
InChIInChI=1S/C17H22N4O5/c1-4-26-17(25)14-9(2)13(10(3)19-14)16(24)20-5-6-21-11(8-20)15(23)18-7-12(21)22/h11,19H,4-8H2,1-3H3,(H,18,23)/t11-/m1/s1
InChIKeySYLNTOVUNDVESW-LLVKDONJSA-N
XLogP-0.41
TPSA111.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid
CID 25220660
2-(2-methoxyacetyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 162923972
ethyl 4-[(5aS,8aS)-5-methyl-4-oxo-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepine-7-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 154820815
ethyl 2,4-dimethyl-5-(2-methylmorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate
CID 51293161
ethyl 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42098911
ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 46330339
ethyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5240566
ethyl 4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20934082
ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 20934071
2-O-ethyl 4-O-prop-2-enyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9405159
ethyl 3,5-dimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-1H-pyrrole-2-carboxylate
CID 71703178
ethyl 5-[3-(dimethylamino)azetidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 71905912

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 95230982) is ethyl 4-[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN3C(=O)CNC(=O)[C@H]3C2)c1C.
What is the InChIKey of ethyl 4-[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is SYLNTOVUNDVESW-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-4-26-17(25)14-9(2)13(10(3)19-14)16(24)20-5-6-21-11(8-20)15(23)18-7-12(21)22/h11,19H,4-8H2,1-3H3,(H,18,23)/t11-/m1/s1.
What are the key properties of ethyl 4-[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 362.39 g/mol, XLogP of -0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 95230982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).