tert-butyl (3R)-6-cyclohexyl-3-[3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate

C27H38N4O4 — CID 59909779

IUPACtert-butyl (3R)-6-cyclohexyl-3-[3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)c1nc(C(=O)N2CCc3ncccc3C2)no1
InChIInChI=1S/C27H38N4O4/c1-27(2,3)34-23(32)17-20(12-7-11-19-9-5-4-6-10-19)25-29-24(30-35-25)26(33)31-16-14-22-21(18-31)13-8-15-28-22/h8,13,15,19-20H,4-7,9-12,14,16-18H2,1-3H3/t20-/m1/s1
InChIKeyPCNKTWDRUVEHOO-HXUWFJFHSA-N
MW482.63 g/mol
LogP5.23
Rot. Bonds8

About tert-butyl (3R)-6-cyclohexyl-3-[3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate

tert-butyl (3R)-6-cyclohexyl-3-[3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate (PubChem CID 59909779) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is tert-butyl (3R)-6-cyclohexyl-3-[3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate.

Molecular Properties

Compound Nametert-butyl (3R)-6-cyclohexyl-3-[3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate
PubChem CID59909779
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Nametert-butyl (3R)-6-cyclohexyl-3-[3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)c1nc(C(=O)N2CCc3ncccc3C2)no1
InChIInChI=1S/C27H38N4O4/c1-27(2,3)34-23(32)17-20(12-7-11-19-9-5-4-6-10-19)25-29-24(30-35-25)26(33)31-16-14-22-21(18-31)13-8-15-28-22/h8,13,15,19-20H,4-7,9-12,14,16-18H2,1-3H3/t20-/m1/s1
InChIKeyPCNKTWDRUVEHOO-HXUWFJFHSA-N
XLogP5.23
TPSA98.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-6-cyclohexyl-3-[3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate?
The IUPAC name of tert-butyl (3R)-6-cyclohexyl-3-[3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate (CID 59909779) is tert-butyl (3R)-6-cyclohexyl-3-[3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate.
What is the SMILES notation for tert-butyl (3R)-6-cyclohexyl-3-[3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate?
The canonical SMILES for tert-butyl (3R)-6-cyclohexyl-3-[3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate is CC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)c1nc(C(=O)N2CCc3ncccc3C2)no1.
What is the InChIKey of tert-butyl (3R)-6-cyclohexyl-3-[3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate?
The InChIKey is PCNKTWDRUVEHOO-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H38N4O4/c1-27(2,3)34-23(32)17-20(12-7-11-19-9-5-4-6-10-19)25-29-24(30-35-25)26(33)31-16-14-22-21(18-31)13-8-15-28-22/h8,13,15,19-20H,4-7,9-12,14,16-18H2,1-3H3/t20-/m1/s1.
What are the key properties of tert-butyl (3R)-6-cyclohexyl-3-[3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate?
tert-butyl (3R)-6-cyclohexyl-3-[3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate has a molecular weight of 482.63 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-6-cyclohexyl-3-[3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate is sourced from PubChem (CID 59909779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).