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

C29H25ClN6O2 — CID 59484046

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

1-[1-[4-chloro-6-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]ethyl]-2-oxopyridine-3-carbonitrile (PubChem CID 59484046) has the molecular formula C29H25ClN6O2 and a molecular weight of 525.01 g/mol. Its IUPAC name is 1-[1-[4-chloro-6-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]ethyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[1-[4-chloro-6-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]ethyl]-2-oxopyridine-3-carbonitrile
• PubChem CID: 59484046
• Molecular Formula: C29H25ClN6O2
• Molecular Weight: 525.01 g/mol
• Exact Mass: 524.17
• IUPAC Name: 1-[1-[4-chloro-6-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]ethyl]-2-oxopyridine-3-carbonitrile
• SMILES: Cc1cc(Cl)c(COc2cccc3c(-c4[nH]ncc4C)cc(C)nc23)c(C(C)n2cccc(C#N)c2=O)n1
• InChI: InChI=1S/C29H25ClN6O2/c1-16-14-32-35-26(16)22-11-17(2)34-28-21(22)8-5-9-25(28)38-15-23-24(30)12-18(3)33-27(23)19(4)36-10-6-7-20(13-31)29(36)37/h5-12,14,19H,15H2,1-4H3,(H,32,35)
• InChIKey: ASUHAGPFEZVBBR-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 109.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.01
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[1-[4-chloro-6-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]ethyl]-2-oxopyridine-3-carbonitrile (CID 59484046) is 1-[1-[4-chloro-6-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]ethyl]-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 1-[1-[4-chloro-6-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]ethyl]-2-oxopyridine-3-carbonitrile is Cc1cc(Cl)c(COc2cccc3c(-c4[nH]ncc4C)cc(C)nc23)c(C(C)n2cccc(C#N)c2=O)n1.

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

The InChIKey is ASUHAGPFEZVBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN6O2/c1-16-14-32-35-26(16)22-11-17(2)34-28-21(22)8-5-9-25(28)38-15-23-24(30)12-18(3)33-27(23)19(4)36-10-6-7-20(13-31)29(36)37/h5-12,14,19H,15H2,1-4H3,(H,32,35).

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

1-[1-[4-chloro-6-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]ethyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 525.01 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-chloro-6-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]ethyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 59484046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).