[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate

C22H29N3O4 — CID 11920380

IUPAC[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
SMILESCCn1c(=O)c(C)nc2cc(C(=O)O[C@@H](C)C(=O)N3[C@@H](C)CCC[C@@H]3C)ccc21
InChIInChI=1S/C22H29N3O4/c1-6-24-19-11-10-17(12-18(19)23-15(4)20(24)26)22(28)29-16(5)21(27)25-13(2)8-7-9-14(25)3/h10-14,16H,6-9H2,1-5H3/t13-,14-,16-/m0/s1
InChIKeyWQTHIVUYYJBAPM-DZKIICNBSA-N
MW399.49 g/mol
LogP3.06
Rot. Bonds4

About [(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate

[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate (PubChem CID 11920380) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is [(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
PubChem CID11920380
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
SMILESCCn1c(=O)c(C)nc2cc(C(=O)O[C@@H](C)C(=O)N3[C@@H](C)CCC[C@@H]3C)ccc21
InChIInChI=1S/C22H29N3O4/c1-6-24-19-11-10-17(12-18(19)23-15(4)20(24)26)22(28)29-16(5)21(27)25-13(2)8-7-9-14(25)3/h10-14,16H,6-9H2,1-5H3/t13-,14-,16-/m0/s1
InChIKeyWQTHIVUYYJBAPM-DZKIICNBSA-N
XLogP3.06
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-oxobutan-2-yl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 46819421
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 9064863
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 8673807
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 8696816
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 9064796
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 7990878
ethyl 2-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 11917567
ethyl 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 11917568
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 9064857
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 8673790
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 9064834
1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylic acid
CID 4962182

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate?
The IUPAC name of [(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate (CID 11920380) is [(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate.
What is the SMILES notation for [(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate?
The canonical SMILES for [(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate is CCn1c(=O)c(C)nc2cc(C(=O)O[C@@H](C)C(=O)N3[C@@H](C)CCC[C@@H]3C)ccc21.
What is the InChIKey of [(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate?
The InChIKey is WQTHIVUYYJBAPM-DZKIICNBSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-6-24-19-11-10-17(12-18(19)23-15(4)20(24)26)22(28)29-16(5)21(27)25-13(2)8-7-9-14(25)3/h10-14,16H,6-9H2,1-5H3/t13-,14-,16-/m0/s1.
What are the key properties of [(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate?
[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate is sourced from PubChem (CID 11920380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).