tert-butyl N-[5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

C28H29ClN6O5 — CID 134178647

IUPACtert-butyl N-[5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
SMILESCC(=O)c1cc(Cc2nnc(C(=O)NCc3c(C)cc(NC(=O)OC(C)(C)C)nc3C)o2)cc2cc(Cl)cnc12
InChIInChI=1S/C28H29ClN6O5/c1-14-7-22(33-27(38)40-28(4,5)6)32-15(2)21(14)13-31-25(37)26-35-34-23(39-26)10-17-8-18-11-19(29)12-30-24(18)20(9-17)16(3)36/h7-9,11-12H,10,13H2,1-6H3,(H,31,37)(H,32,33,38)
InChIKeyKMGIQJVJJFREBD-UHFFFAOYSA-N
MW565.03 g/mol
LogP5.35
Rot. Bonds7

About tert-butyl N-[5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 134178647) has the molecular formula C28H29ClN6O5 and a molecular weight of 565.03 g/mol. Its IUPAC name is tert-butyl N-[5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
PubChem CID134178647
Molecular FormulaC28H29ClN6O5
Molecular Weight565.03 g/mol
Exact Mass564.19
IUPAC Nametert-butyl N-[5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
SMILESCC(=O)c1cc(Cc2nnc(C(=O)NCc3c(C)cc(NC(=O)OC(C)(C)C)nc3C)o2)cc2cc(Cl)cnc12
InChIInChI=1S/C28H29ClN6O5/c1-14-7-22(33-27(38)40-28(4,5)6)32-15(2)21(14)13-31-25(37)26-35-34-23(39-26)10-17-8-18-11-19(29)12-30-24(18)20(9-17)16(3)36/h7-9,11-12H,10,13H2,1-6H3,(H,31,37)(H,32,33,38)
InChIKeyKMGIQJVJJFREBD-UHFFFAOYSA-N
XLogP5.35
TPSA149.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.03
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 134178647) is tert-butyl N-[5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is CC(=O)c1cc(Cc2nnc(C(=O)NCc3c(C)cc(NC(=O)OC(C)(C)C)nc3C)o2)cc2cc(Cl)cnc12.
What is the InChIKey of tert-butyl N-[5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The InChIKey is KMGIQJVJJFREBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O5/c1-14-7-22(33-27(38)40-28(4,5)6)32-15(2)21(14)13-31-25(37)26-35-34-23(39-26)10-17-8-18-11-19(29)12-30-24(18)20(9-17)16(3)36/h7-9,11-12H,10,13H2,1-6H3,(H,31,37)(H,32,33,38).
What are the key properties of tert-butyl N-[5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
tert-butyl N-[5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 565.03 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 134178647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).