[1-(3-aminopropyl)-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone

C31H41ClN6O — CID 134499817

About [1-(3-aminopropyl)-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone

[1-(3-aminopropyl)-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone (PubChem CID 134499817) has the molecular formula C31H41ClN6O and a molecular weight of 549.16 g/mol. Its IUPAC name is [1-(3-aminopropyl)-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(3-aminopropyl)-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone
• PubChem CID: 134499817
• Molecular Formula: C31H41ClN6O
• Molecular Weight: 549.16 g/mol
• Exact Mass: 548.30
• IUPAC Name: [1-(3-aminopropyl)-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone
• SMILES: Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3ccccc3)C[C@@H]2C)n1CCCN
• InChI: InChI=1S/C31H41ClN6O/c1-24-22-36(27-9-4-3-5-10-27)19-20-37(24)31(39)30-21-26(25(2)38(30)14-8-13-33)23-34-15-17-35(18-16-34)29-12-7-6-11-28(29)32/h3-7,9-12,21,24H,8,13-20,22-23,33H2,1-2H3/t24-/m0/s1
• InChIKey: RAZMKRIODULJJO-DEOSSOPVSA-N
• XLogP: 4.47
• TPSA: 60.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.16
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-(3-aminopropyl)-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone?

The IUPAC name of [1-(3-aminopropyl)-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone (CID 134499817) is [1-(3-aminopropyl)-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone.

What is the SMILES notation for [1-(3-aminopropyl)-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone?

The canonical SMILES for [1-(3-aminopropyl)-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone is Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3ccccc3)C[C@@H]2C)n1CCCN.

What is the InChIKey of [1-(3-aminopropyl)-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone?

The InChIKey is RAZMKRIODULJJO-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H41ClN6O/c1-24-22-36(27-9-4-3-5-10-27)19-20-37(24)31(39)30-21-26(25(2)38(30)14-8-13-33)23-34-15-17-35(18-16-34)29-12-7-6-11-28(29)32/h3-7,9-12,21,24H,8,13-20,22-23,33H2,1-2H3/t24-/m0/s1.

What are the key properties of [1-(3-aminopropyl)-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone?

[1-(3-aminopropyl)-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone has a molecular weight of 549.16 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-aminopropyl)-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone is sourced from PubChem (CID 134499817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).