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

C28H23ClN6O3 — CID 25018172

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

1-[[4-chloro-3-[[4-[4-(hydroxymethyl)-1H-pyrazol-5-yl]-2-methylquinolin-8-yl]oxymethyl]-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 25018172) has the molecular formula C28H23ClN6O3 and a molecular weight of 526.98 g/mol. Its IUPAC name is 1-[[4-chloro-3-[[4-[4-(hydroxymethyl)-1H-pyrazol-5-yl]-2-methylquinolin-8-yl]oxymethyl]-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[[4-chloro-3-[[4-[4-(hydroxymethyl)-1H-pyrazol-5-yl]-2-methylquinolin-8-yl]oxymethyl]-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
• PubChem CID: 25018172
• Molecular Formula: C28H23ClN6O3
• Molecular Weight: 526.98 g/mol
• Exact Mass: 526.15
• IUPAC Name: 1-[[4-chloro-3-[[4-[4-(hydroxymethyl)-1H-pyrazol-5-yl]-2-methylquinolin-8-yl]oxymethyl]-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
• SMILES: Cc1cc(Cl)c(COc2cccc3c(-c4[nH]ncc4CO)cc(C)nc23)c(Cn2cccc(C#N)c2=O)n1
• InChI: InChI=1S/C28H23ClN6O3/c1-16-9-21(26-19(14-36)12-31-34-26)20-6-3-7-25(27(20)33-16)38-15-22-23(29)10-17(2)32-24(22)13-35-8-4-5-18(11-30)28(35)37/h3-10,12,36H,13-15H2,1-2H3,(H,31,34)
• InChIKey: WZLMZVJJWCUQOI-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 129.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.98
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-[[4-[4-(hydroxymethyl)-1H-pyrazol-5-yl]-2-methylquinolin-8-yl]oxymethyl]-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-[[4-chloro-3-[[4-[4-(hydroxymethyl)-1H-pyrazol-5-yl]-2-methylquinolin-8-yl]oxymethyl]-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile (CID 25018172) is 1-[[4-chloro-3-[[4-[4-(hydroxymethyl)-1H-pyrazol-5-yl]-2-methylquinolin-8-yl]oxymethyl]-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 1-[[4-chloro-3-[[4-[4-(hydroxymethyl)-1H-pyrazol-5-yl]-2-methylquinolin-8-yl]oxymethyl]-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile is Cc1cc(Cl)c(COc2cccc3c(-c4[nH]ncc4CO)cc(C)nc23)c(Cn2cccc(C#N)c2=O)n1.

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

The InChIKey is WZLMZVJJWCUQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN6O3/c1-16-9-21(26-19(14-36)12-31-34-26)20-6-3-7-25(27(20)33-16)38-15-22-23(29)10-17(2)32-24(22)13-35-8-4-5-18(11-30)28(35)37/h3-10,12,36H,13-15H2,1-2H3,(H,31,34).

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

1-[[4-chloro-3-[[4-[4-(hydroxymethyl)-1H-pyrazol-5-yl]-2-methylquinolin-8-yl]oxymethyl]-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 526.98 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-chloro-3-[[4-[4-(hydroxymethyl)-1H-pyrazol-5-yl]-2-methylquinolin-8-yl]oxymethyl]-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 25018172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).