methyl (4S)-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylate

C17H21N3O3 — CID 97328134

IUPACmethyl (4S)-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylate
SMILESCOC(=O)[C@H]1CCN(Cc2nnc(C(C)C)o2)c2ccccc21
InChIInChI=1S/C17H21N3O3/c1-11(2)16-19-18-15(23-16)10-20-9-8-13(17(21)22-3)12-6-4-5-7-14(12)20/h4-7,11,13H,8-10H2,1-3H3/t13-/m0/s1
InChIKeyGBERHAOARZSLHF-ZDUSSCGKSA-N
MW315.37 g/mol
LogP2.86
Rot. Bonds4

About methyl (4S)-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylate

methyl (4S)-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylate (PubChem CID 97328134) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl (4S)-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylate
PubChem CID97328134
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Namemethyl (4S)-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylate
SMILESCOC(=O)[C@H]1CCN(Cc2nnc(C(C)C)o2)c2ccccc21
InChIInChI=1S/C17H21N3O3/c1-11(2)16-19-18-15(23-16)10-20-9-8-13(17(21)22-3)12-6-4-5-7-14(12)20/h4-7,11,13H,8-10H2,1-3H3/t13-/m0/s1
InChIKeyGBERHAOARZSLHF-ZDUSSCGKSA-N
XLogP2.86
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylate?
The IUPAC name of methyl (4S)-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylate (CID 97328134) is methyl (4S)-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylate.
What is the SMILES notation for methyl (4S)-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylate?
The canonical SMILES for methyl (4S)-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylate is COC(=O)[C@H]1CCN(Cc2nnc(C(C)C)o2)c2ccccc21.
What is the InChIKey of methyl (4S)-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylate?
The InChIKey is GBERHAOARZSLHF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11(2)16-19-18-15(23-16)10-20-9-8-13(17(21)22-3)12-6-4-5-7-14(12)20/h4-7,11,13H,8-10H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl (4S)-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylate?
methyl (4S)-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylate is sourced from PubChem (CID 97328134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).