1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-[[2-(4-pyrrolidin-1-ylcyclohex-3-en-1-yl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone

C31H40N6O — CID 123546941

About 1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-[[2-(4-pyrrolidin-1-ylcyclohex-3-en-1-yl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone

1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-[[2-(4-pyrrolidin-1-ylcyclohex-3-en-1-yl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone (PubChem CID 123546941) has the molecular formula C31H40N6O and a molecular weight of 512.70 g/mol. Its IUPAC name is 1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-[[2-(4-pyrrolidin-1-ylcyclohex-3-en-1-yl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone.

Molecular Properties

• Compound Name: 1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-[[2-(4-pyrrolidin-1-ylcyclohex-3-en-1-yl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone
• PubChem CID: 123546941
• Molecular Formula: C31H40N6O
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.33
• IUPAC Name: 1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-[[2-(4-pyrrolidin-1-ylcyclohex-3-en-1-yl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone
• SMILES: Cc1cccc(C)c1N1CCN(C(=O)CNc2c(C3CC=C(N4CCCC4)CC3)nc3ccccn23)CC1
• InChI: InChI=1S/C31H40N6O/c1-23-8-7-9-24(2)30(23)36-20-18-35(19-21-36)28(38)22-32-31-29(33-27-10-3-4-17-37(27)31)25-11-13-26(14-12-25)34-15-5-6-16-34/h3-4,7-10,13,17,25,32H,5-6,11-12,14-16,18-22H2,1-2H3
• InChIKey: UIXDWNOUHVBOHT-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 56.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.70
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-[[2-(4-pyrrolidin-1-ylcyclohex-3-en-1-yl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone?

The IUPAC name of 1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-[[2-(4-pyrrolidin-1-ylcyclohex-3-en-1-yl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone (CID 123546941) is 1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-[[2-(4-pyrrolidin-1-ylcyclohex-3-en-1-yl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone.

What is the SMILES notation for 1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-[[2-(4-pyrrolidin-1-ylcyclohex-3-en-1-yl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone?

The canonical SMILES for 1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-[[2-(4-pyrrolidin-1-ylcyclohex-3-en-1-yl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone is Cc1cccc(C)c1N1CCN(C(=O)CNc2c(C3CC=C(N4CCCC4)CC3)nc3ccccn23)CC1.

What is the InChIKey of 1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-[[2-(4-pyrrolidin-1-ylcyclohex-3-en-1-yl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone?

The InChIKey is UIXDWNOUHVBOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O/c1-23-8-7-9-24(2)30(23)36-20-18-35(19-21-36)28(38)22-32-31-29(33-27-10-3-4-17-37(27)31)25-11-13-26(14-12-25)34-15-5-6-16-34/h3-4,7-10,13,17,25,32H,5-6,11-12,14-16,18-22H2,1-2H3.

What are the key properties of 1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-[[2-(4-pyrrolidin-1-ylcyclohex-3-en-1-yl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone?

1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-[[2-(4-pyrrolidin-1-ylcyclohex-3-en-1-yl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone has a molecular weight of 512.70 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-[[2-(4-pyrrolidin-1-ylcyclohex-3-en-1-yl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone is sourced from PubChem (CID 123546941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).