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

C26H26ClIN6O4 — CID 134178873

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

tert-butyl N-[5-[[[5-[(3-chloro-8-iodoquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 134178873) has the molecular formula C26H26ClIN6O4 and a molecular weight of 648.89 g/mol. Its IUPAC name is tert-butyl N-[5-[[[5-[(3-chloro-8-iodoquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[[5-[(3-chloro-8-iodoquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• PubChem CID: 134178873
• Molecular Formula: C26H26ClIN6O4
• Molecular Weight: 648.89 g/mol
• Exact Mass: 648.07
• IUPAC Name: tert-butyl N-[5-[[[5-[(3-chloro-8-iodoquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• SMILES: Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1nnc(Cc2cc(I)c3ncc(Cl)cc3c2)o1
• InChI: InChI=1S/C26H26ClIN6O4/c1-13-6-20(32-25(36)38-26(3,4)5)31-14(2)18(13)12-30-23(35)24-34-33-21(37-24)9-15-7-16-10-17(27)11-29-22(16)19(28)8-15/h6-8,10-11H,9,12H2,1-5H3,(H,30,35)(H,31,32,36)
• InChIKey: FOYPCEMDZJMANP-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 132.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.89
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[[5-[(3-chloro-8-iodoquinolin-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-[(3-chloro-8-iodoquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 134178873) is tert-butyl N-[5-[[[5-[(3-chloro-8-iodoquinolin-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-[(3-chloro-8-iodoquinolin-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-[(3-chloro-8-iodoquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1nnc(Cc2cc(I)c3ncc(Cl)cc3c2)o1.

What is the InChIKey of tert-butyl N-[5-[[[5-[(3-chloro-8-iodoquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The InChIKey is FOYPCEMDZJMANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClIN6O4/c1-13-6-20(32-25(36)38-26(3,4)5)31-14(2)18(13)12-30-23(35)24-34-33-21(37-24)9-15-7-16-10-17(27)11-29-22(16)19(28)8-15/h6-8,10-11H,9,12H2,1-5H3,(H,30,35)(H,31,32,36).

What are the key properties of tert-butyl N-[5-[[[5-[(3-chloro-8-iodoquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

tert-butyl N-[5-[[[5-[(3-chloro-8-iodoquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 648.89 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[[5-[(3-chloro-8-iodoquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 134178873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).