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 |
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| PubChem CID | 134499817 |
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| Molecular Formula | C31H41ClN6O |
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| Molecular Weight | 549.16 g/mol |
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| Exact Mass | 548.30 |
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| 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 |
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| SMILES | Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3ccccc3)C[C@@H]2C)n1CCCN |
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| 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 |
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| InChIKey | RAZMKRIODULJJO-DEOSSOPVSA-N |
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| XLogP | 4.47 |
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| TPSA | 60.98 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 549.16 |
| LogP ≤ 5 | 4.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [1-(3-aminopropyl)-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone with MolForge
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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).