[4-[4-(7-butyl-3-chloro-7-ethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone

C28H37ClN4O3 — CID 155197018

About [4-[4-(7-butyl-3-chloro-7-ethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone

[4-[4-(7-butyl-3-chloro-7-ethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone (PubChem CID 155197018) has the molecular formula C28H37ClN4O3 and a molecular weight of 513.08 g/mol. Its IUPAC name is [4-[4-(7-butyl-3-chloro-7-ethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-(7-butyl-3-chloro-7-ethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone
• PubChem CID: 155197018
• Molecular Formula: C28H37ClN4O3
• Molecular Weight: 513.08 g/mol
• Exact Mass: 512.26
• IUPAC Name: [4-[4-(7-butyl-3-chloro-7-ethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone
• SMILES: CCCCC1(CC)CCn2c(nc(-c3ccc(C(=O)N4CCN(C(=O)C5CCO5)CC4)cc3)c2Cl)C1
• InChI: InChI=1S/C28H37ClN4O3/c1-3-5-11-28(4-2)12-13-33-23(19-28)30-24(25(33)29)20-6-8-21(9-7-20)26(34)31-14-16-32(17-15-31)27(35)22-10-18-36-22/h6-9,22H,3-5,10-19H2,1-2H3
• InChIKey: IAOOSBWNASDQBK-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.08
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[4-(7-butyl-3-chloro-7-ethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone?

The IUPAC name of [4-[4-(7-butyl-3-chloro-7-ethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone (CID 155197018) is [4-[4-(7-butyl-3-chloro-7-ethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone.

What is the SMILES notation for [4-[4-(7-butyl-3-chloro-7-ethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone?

The canonical SMILES for [4-[4-(7-butyl-3-chloro-7-ethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone is CCCCC1(CC)CCn2c(nc(-c3ccc(C(=O)N4CCN(C(=O)C5CCO5)CC4)cc3)c2Cl)C1.

What is the InChIKey of [4-[4-(7-butyl-3-chloro-7-ethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone?

The InChIKey is IAOOSBWNASDQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN4O3/c1-3-5-11-28(4-2)12-13-33-23(19-28)30-24(25(33)29)20-6-8-21(9-7-20)26(34)31-14-16-32(17-15-31)27(35)22-10-18-36-22/h6-9,22H,3-5,10-19H2,1-2H3.

What are the key properties of [4-[4-(7-butyl-3-chloro-7-ethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone?

[4-[4-(7-butyl-3-chloro-7-ethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone has a molecular weight of 513.08 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(7-butyl-3-chloro-7-ethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone is sourced from PubChem (CID 155197018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).