methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate

C21H27N3O5 — CID 154817237

IUPACmethyl (6S,7S,8aS)-6-ethyl-4-oxo-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCC[C@H]1[C@@H](C(=O)OC)C[C@H]2CN(C(=O)c3cc4c([nH]c3=O)CCCC4)CC(=O)N21
InChIInChI=1S/C21H27N3O5/c1-3-17-14(21(28)29-2)9-13-10-23(11-18(25)24(13)17)20(27)15-8-12-6-4-5-7-16(12)22-19(15)26/h8,13-14,17H,3-7,9-11H2,1-2H3,(H,22,26)/t13-,14-,17-/m0/s1
InChIKeyZTZIDWSAPPMPIL-ZQIUZPCESA-N
MW401.46 g/mol
LogP0.88
Rot. Bonds3

About methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate

methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (PubChem CID 154817237) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Namemethyl (6S,7S,8aS)-6-ethyl-4-oxo-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
PubChem CID154817237
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Namemethyl (6S,7S,8aS)-6-ethyl-4-oxo-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCC[C@H]1[C@@H](C(=O)OC)C[C@H]2CN(C(=O)c3cc4c([nH]c3=O)CCCC4)CC(=O)N21
InChIInChI=1S/C21H27N3O5/c1-3-17-14(21(28)29-2)9-13-10-23(11-18(25)24(13)17)20(27)15-8-12-6-4-5-7-16(12)22-19(15)26/h8,13-14,17H,3-7,9-11H2,1-2H3,(H,22,26)/t13-,14-,17-/m0/s1
InChIKeyZTZIDWSAPPMPIL-ZQIUZPCESA-N
XLogP0.88
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate with MolForge

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Related Compounds

methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 154819501
methyl (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 154569079
(3S,4S)-4-methyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120953298
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
CID 120657667
3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 72912934
(3S,4S)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72910311
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
CID 119412958
3-[3-(3-methoxyphenyl)piperazine-1-carbonyl]-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one
CID 167745798
3-[3-(2-oxoimidazolidin-1-yl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 71936111
methyl (6R,7S,8aS)-2-(2-fluorobenzoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 154820289
(6S,7S,8aS)-N-(cyclopropylmethyl)-2-(1,5-dimethylpyrazole-3-carbonyl)-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 154816958
methyl (2R)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-2,3-dihydroindole-2-carboxylate
CID 95305525

Frequently Asked Questions

What is the IUPAC name of methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (CID 154817237) is methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate is CC[C@H]1[C@@H](C(=O)OC)C[C@H]2CN(C(=O)c3cc4c([nH]c3=O)CCCC4)CC(=O)N21.
What is the InChIKey of methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is ZTZIDWSAPPMPIL-ZQIUZPCESA-N. The full InChI is InChI=1S/C21H27N3O5/c1-3-17-14(21(28)29-2)9-13-10-23(11-18(25)24(13)17)20(27)15-8-12-6-4-5-7-16(12)22-19(15)26/h8,13-14,17H,3-7,9-11H2,1-2H3,(H,22,26)/t13-,14-,17-/m0/s1.
What are the key properties of methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 154817237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).