[5-[[[5-[(3-chloro-8-iodoquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid

C22H18ClIN6O4 — CID 135354650

About [5-[[[5-[(3-chloro-8-iodoquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid

[5-[[[5-[(3-chloro-8-iodoquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid (PubChem CID 135354650) has the molecular formula C22H18ClIN6O4 and a molecular weight of 592.78 g/mol. Its IUPAC name is [5-[[[5-[(3-chloro-8-iodoquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid.

Molecular Properties

• Compound Name: [5-[[[5-[(3-chloro-8-iodoquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid
• PubChem CID: 135354650
• Molecular Formula: C22H18ClIN6O4
• Molecular Weight: 592.78 g/mol
• Exact Mass: 592.01
• IUPAC Name: [5-[[[5-[(3-chloro-8-iodoquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid
• SMILES: Cc1cc(NC(=O)O)nc(C)c1CNC(=O)c1nnc(Cc2cc(I)c3ncc(Cl)cc3c2)o1
• InChI: InChI=1S/C22H18ClIN6O4/c1-10-3-17(28-22(32)33)27-11(2)15(10)9-26-20(31)21-30-29-18(34-21)6-12-4-13-7-14(23)8-25-19(13)16(24)5-12/h3-5,7-8H,6,9H2,1-2H3,(H,26,31)(H,27,28)(H,32,33)
• InChIKey: QXUGAUFVXCRWQR-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 143.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.78
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[[5-[(3-chloro-8-iodoquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid?

The IUPAC name of [5-[[[5-[(3-chloro-8-iodoquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid (CID 135354650) is [5-[[[5-[(3-chloro-8-iodoquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid.

What is the SMILES notation for [5-[[[5-[(3-chloro-8-iodoquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid?

The canonical SMILES for [5-[[[5-[(3-chloro-8-iodoquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid is Cc1cc(NC(=O)O)nc(C)c1CNC(=O)c1nnc(Cc2cc(I)c3ncc(Cl)cc3c2)o1.

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

The InChIKey is QXUGAUFVXCRWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClIN6O4/c1-10-3-17(28-22(32)33)27-11(2)15(10)9-26-20(31)21-30-29-18(34-21)6-12-4-13-7-14(23)8-25-19(13)16(24)5-12/h3-5,7-8H,6,9H2,1-2H3,(H,26,31)(H,27,28)(H,32,33).

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

[5-[[[5-[(3-chloro-8-iodoquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid has a molecular weight of 592.78 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[[5-[(3-chloro-8-iodoquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid is sourced from PubChem (CID 135354650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).