tert-butyl (3R)-3-(3-acetyl-1,2,4-oxadiazol-5-yl)-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate

C48H71N5O8 — CID 91320432

IUPACtert-butyl (3R)-3-(3-acetyl-1,2,4-oxadiazol-5-yl)-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)OC(C)(C)C)n1.CC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)c1nc(C(=O)N2CCc3ccccc3C2)no1
InChIInChI=1S/C28H39N3O4.C20H32N2O4/c1-28(2,3)34-24(32)18-22(15-9-12-20-10-5-4-6-11-20)26-29-25(30-35-26)27(33)31-17-16-21-13-7-8-14-23(21)19-31;1-14(23)18-21-19(26-22-18)16(13-17(24)25-20(2,3)4)12-8-11-15-9-6-5-7-10-15/h7-8,13-14,20,22H,4-6,9-12,15-19H2,1-3H3;15-16H,5-13H2,1-4H3/t22-;16-/m11/s1
InChIKeyYYSUNEVKXLHINV-QEUDNUNLSA-N
MW846.12 g/mol
LogP10.67
Rot. Bonds16

About tert-butyl (3R)-3-(3-acetyl-1,2,4-oxadiazol-5-yl)-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate

tert-butyl (3R)-3-(3-acetyl-1,2,4-oxadiazol-5-yl)-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate (PubChem CID 91320432) has the molecular formula C48H71N5O8 and a molecular weight of 846.12 g/mol. Its IUPAC name is tert-butyl (3R)-3-(3-acetyl-1,2,4-oxadiazol-5-yl)-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(3-acetyl-1,2,4-oxadiazol-5-yl)-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate
PubChem CID91320432
Molecular FormulaC48H71N5O8
Molecular Weight846.12 g/mol
Exact Mass845.53
IUPAC Nametert-butyl (3R)-3-(3-acetyl-1,2,4-oxadiazol-5-yl)-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)OC(C)(C)C)n1.CC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)c1nc(C(=O)N2CCc3ccccc3C2)no1
InChIInChI=1S/C28H39N3O4.C20H32N2O4/c1-28(2,3)34-24(32)18-22(15-9-12-20-10-5-4-6-11-20)26-29-25(30-35-26)27(33)31-17-16-21-13-7-8-14-23(21)19-31;1-14(23)18-21-19(26-22-18)16(13-17(24)25-20(2,3)4)12-8-11-15-9-6-5-7-10-15/h7-8,13-14,20,22H,4-6,9-12,15-19H2,1-3H3;15-16H,5-13H2,1-4H3/t22-;16-/m11/s1
InChIKeyYYSUNEVKXLHINV-QEUDNUNLSA-N
XLogP10.67
TPSA167.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.12
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (3R)-3-(3-acetyl-1,2,4-oxadiazol-5-yl)-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(3-acetyl-1,2,4-oxadiazol-5-yl)-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate?
The IUPAC name of tert-butyl (3R)-3-(3-acetyl-1,2,4-oxadiazol-5-yl)-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate (CID 91320432) is tert-butyl (3R)-3-(3-acetyl-1,2,4-oxadiazol-5-yl)-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate.
What is the SMILES notation for tert-butyl (3R)-3-(3-acetyl-1,2,4-oxadiazol-5-yl)-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate?
The canonical SMILES for tert-butyl (3R)-3-(3-acetyl-1,2,4-oxadiazol-5-yl)-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate is CC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)OC(C)(C)C)n1.CC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)c1nc(C(=O)N2CCc3ccccc3C2)no1.
What is the InChIKey of tert-butyl (3R)-3-(3-acetyl-1,2,4-oxadiazol-5-yl)-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate?
The InChIKey is YYSUNEVKXLHINV-QEUDNUNLSA-N. The full InChI is InChI=1S/C28H39N3O4.C20H32N2O4/c1-28(2,3)34-24(32)18-22(15-9-12-20-10-5-4-6-11-20)26-29-25(30-35-26)27(33)31-17-16-21-13-7-8-14-23(21)19-31;1-14(23)18-21-19(26-22-18)16(13-17(24)25-20(2,3)4)12-8-11-15-9-6-5-7-10-15/h7-8,13-14,20,22H,4-6,9-12,15-19H2,1-3H3;15-16H,5-13H2,1-4H3/t22-;16-/m11/s1.
What are the key properties of tert-butyl (3R)-3-(3-acetyl-1,2,4-oxadiazol-5-yl)-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate?
tert-butyl (3R)-3-(3-acetyl-1,2,4-oxadiazol-5-yl)-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate has a molecular weight of 846.12 g/mol, XLogP of 10.67, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(3-acetyl-1,2,4-oxadiazol-5-yl)-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate is sourced from PubChem (CID 91320432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).