[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (4S)-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxylate

C16H17N3O4 — CID 95622544

IUPAC[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (4S)-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxylate
SMILESCc1noc([C@@H](C)OC(=O)[C@H]2CC(=O)N(C)c3ccccc32)n1
InChIInChI=1S/C16H17N3O4/c1-9(15-17-10(2)18-23-15)22-16(21)12-8-14(20)19(3)13-7-5-4-6-11(12)13/h4-7,9,12H,8H2,1-3H3/t9-,12+/m1/s1
InChIKeyTYQNYNVHVDHLRG-SKDRFNHKSA-N
MW315.33 g/mol
LogP2.13
Rot. Bonds3

About [(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (4S)-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxylate

[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (4S)-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxylate (PubChem CID 95622544) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is [(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (4S)-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (4S)-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxylate
PubChem CID95622544
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (4S)-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxylate
SMILESCc1noc([C@@H](C)OC(=O)[C@H]2CC(=O)N(C)c3ccccc32)n1
InChIInChI=1S/C16H17N3O4/c1-9(15-17-10(2)18-23-15)22-16(21)12-8-14(20)19(3)13-7-5-4-6-11(12)13/h4-7,9,12H,8H2,1-3H3/t9-,12+/m1/s1
InChIKeyTYQNYNVHVDHLRG-SKDRFNHKSA-N
XLogP2.13
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (4S)-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxylate?
The IUPAC name of [(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (4S)-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxylate (CID 95622544) is [(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (4S)-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxylate.
What is the SMILES notation for [(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (4S)-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxylate?
The canonical SMILES for [(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (4S)-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxylate is Cc1noc([C@@H](C)OC(=O)[C@H]2CC(=O)N(C)c3ccccc32)n1.
What is the InChIKey of [(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (4S)-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxylate?
The InChIKey is TYQNYNVHVDHLRG-SKDRFNHKSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-9(15-17-10(2)18-23-15)22-16(21)12-8-14(20)19(3)13-7-5-4-6-11(12)13/h4-7,9,12H,8H2,1-3H3/t9-,12+/m1/s1.
What are the key properties of [(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (4S)-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxylate?
[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (4S)-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxylate has a molecular weight of 315.33 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (4S)-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxylate is sourced from PubChem (CID 95622544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).