1-[[3-[[4-(4-cyano-1H-pyrazol-5-yl)-2-methylquinolin-8-yl]oxymethyl]-4-iodo-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile

C28H20IN7O2 — CID 70850271

About 1-[[3-[[4-(4-cyano-1H-pyrazol-5-yl)-2-methylquinolin-8-yl]oxymethyl]-4-iodo-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile

1-[[3-[[4-(4-cyano-1H-pyrazol-5-yl)-2-methylquinolin-8-yl]oxymethyl]-4-iodo-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 70850271) has the molecular formula C28H20IN7O2 and a molecular weight of 613.42 g/mol. Its IUPAC name is 1-[[3-[[4-(4-cyano-1H-pyrazol-5-yl)-2-methylquinolin-8-yl]oxymethyl]-4-iodo-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[[3-[[4-(4-cyano-1H-pyrazol-5-yl)-2-methylquinolin-8-yl]oxymethyl]-4-iodo-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
• PubChem CID: 70850271
• Molecular Formula: C28H20IN7O2
• Molecular Weight: 613.42 g/mol
• Exact Mass: 613.07
• IUPAC Name: 1-[[3-[[4-(4-cyano-1H-pyrazol-5-yl)-2-methylquinolin-8-yl]oxymethyl]-4-iodo-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
• SMILES: Cc1cc(I)c(COc2cccc3c(-c4[nH]ncc4C#N)cc(C)nc23)c(Cn2cccc(C#N)c2=O)n1
• InChI: InChI=1S/C28H20IN7O2/c1-16-9-21(26-19(12-31)13-32-35-26)20-6-3-7-25(27(20)34-16)38-15-22-23(29)10-17(2)33-24(22)14-36-8-4-5-18(11-30)28(36)37/h3-10,13H,14-15H2,1-2H3,(H,32,35)
• InChIKey: OIBQLXLJRWBUMS-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 133.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.42
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
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 1-[[3-[[4-(4-cyano-1H-pyrazol-5-yl)-2-methylquinolin-8-yl]oxymethyl]-4-iodo-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-[[3-[[4-(4-cyano-1H-pyrazol-5-yl)-2-methylquinolin-8-yl]oxymethyl]-4-iodo-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile (CID 70850271) is 1-[[3-[[4-(4-cyano-1H-pyrazol-5-yl)-2-methylquinolin-8-yl]oxymethyl]-4-iodo-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 1-[[3-[[4-(4-cyano-1H-pyrazol-5-yl)-2-methylquinolin-8-yl]oxymethyl]-4-iodo-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 1-[[3-[[4-(4-cyano-1H-pyrazol-5-yl)-2-methylquinolin-8-yl]oxymethyl]-4-iodo-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile is Cc1cc(I)c(COc2cccc3c(-c4[nH]ncc4C#N)cc(C)nc23)c(Cn2cccc(C#N)c2=O)n1.

What is the InChIKey of 1-[[3-[[4-(4-cyano-1H-pyrazol-5-yl)-2-methylquinolin-8-yl]oxymethyl]-4-iodo-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?

The InChIKey is OIBQLXLJRWBUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20IN7O2/c1-16-9-21(26-19(12-31)13-32-35-26)20-6-3-7-25(27(20)34-16)38-15-22-23(29)10-17(2)33-24(22)14-36-8-4-5-18(11-30)28(36)37/h3-10,13H,14-15H2,1-2H3,(H,32,35).

What are the key properties of 1-[[3-[[4-(4-cyano-1H-pyrazol-5-yl)-2-methylquinolin-8-yl]oxymethyl]-4-iodo-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?

1-[[3-[[4-(4-cyano-1H-pyrazol-5-yl)-2-methylquinolin-8-yl]oxymethyl]-4-iodo-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 613.42 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[[4-(4-cyano-1H-pyrazol-5-yl)-2-methylquinolin-8-yl]oxymethyl]-4-iodo-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 70850271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).