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

C26H27ClN6O4 — CID 135354626

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

tert-butyl N-[5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 135354626) has the molecular formula C26H27ClN6O4 and a molecular weight of 522.99 g/mol. Its IUPAC name is tert-butyl N-[5-[[[5-[(3-chloroquinolin-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-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• PubChem CID: 135354626
• Molecular Formula: C26H27ClN6O4
• Molecular Weight: 522.99 g/mol
• Exact Mass: 522.18
• IUPAC Name: tert-butyl N-[5-[[[5-[(3-chloroquinolin-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(Cc2ccc3ncc(Cl)cc3c2)o1
• InChI: InChI=1S/C26H27ClN6O4/c1-14-8-21(31-25(35)37-26(3,4)5)30-15(2)19(14)13-29-23(34)24-33-32-22(36-24)10-16-6-7-20-17(9-16)11-18(27)12-28-20/h6-9,11-12H,10,13H2,1-5H3,(H,29,34)(H,30,31,35)
• InChIKey: QSGGLKNHZCCQHU-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 132.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.99
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[[5-[(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-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 135354626) is tert-butyl N-[5-[[[5-[(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-[(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-[(3-chloroquinolin-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(Cc2ccc3ncc(Cl)cc3c2)o1.

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

The InChIKey is QSGGLKNHZCCQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O4/c1-14-8-21(31-25(35)37-26(3,4)5)30-15(2)19(14)13-29-23(34)24-33-32-22(36-24)10-16-6-7-20-17(9-16)11-18(27)12-28-20/h6-9,11-12H,10,13H2,1-5H3,(H,29,34)(H,30,31,35).

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

tert-butyl N-[5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 522.99 g/mol, XLogP of 5.15, 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-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 135354626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).