4-[1-[3-methyl-6-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one

C27H34N6O3 — CID 123432561

About 4-[1-[3-methyl-6-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one

4-[1-[3-methyl-6-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 123432561) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is 4-[1-[3-methyl-6-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[3-methyl-6-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
• PubChem CID: 123432561
• Molecular Formula: C27H34N6O3
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.27
• IUPAC Name: 4-[1-[3-methyl-6-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
• SMILES: CC(C)C(=O)N1CCN(c2ccc(-c3cc4ncn(C)c4c(OC(C)C4CNC(=O)C4)n3)cc2)CC1
• InChI: InChI=1S/C27H34N6O3/c1-17(2)27(35)33-11-9-32(10-12-33)21-7-5-19(6-8-21)22-14-23-25(31(4)16-29-23)26(30-22)36-18(3)20-13-24(34)28-15-20/h5-8,14,16-18,20H,9-13,15H2,1-4H3,(H,28,34)
• InChIKey: VKGMQMYGKRPQOO-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-methyl-6-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?

The IUPAC name of 4-[1-[3-methyl-6-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one (CID 123432561) is 4-[1-[3-methyl-6-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one.

What is the SMILES notation for 4-[1-[3-methyl-6-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?

The canonical SMILES for 4-[1-[3-methyl-6-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one is CC(C)C(=O)N1CCN(c2ccc(-c3cc4ncn(C)c4c(OC(C)C4CNC(=O)C4)n3)cc2)CC1.

What is the InChIKey of 4-[1-[3-methyl-6-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?

The InChIKey is VKGMQMYGKRPQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-17(2)27(35)33-11-9-32(10-12-33)21-7-5-19(6-8-21)22-14-23-25(31(4)16-29-23)26(30-22)36-18(3)20-13-24(34)28-15-20/h5-8,14,16-18,20H,9-13,15H2,1-4H3,(H,28,34).

What are the key properties of 4-[1-[3-methyl-6-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?

4-[1-[3-methyl-6-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 490.61 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-methyl-6-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 123432561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).