About [4-[[6-(3-chlorophenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-cyclopentylmethanone
[4-[[6-(3-chlorophenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-cyclopentylmethanone (PubChem CID 83290102) has the molecular formula C30H30ClN5O3
and a molecular weight of 544.06 g/mol. Its IUPAC name is [4-[[6-(3-chlorophenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-cyclopentylmethanone.
Molecular Properties
| Compound Name | [4-[[6-(3-chlorophenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-cyclopentylmethanone |
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| PubChem CID | 83290102 |
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| Molecular Formula | C30H30ClN5O3 |
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| Molecular Weight | 544.06 g/mol |
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| Exact Mass | 543.20 |
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| IUPAC Name | [4-[[6-(3-chlorophenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-cyclopentylmethanone |
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| SMILES | O=C(C1CCCC1)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn23)CC1 |
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| InChI | InChI=1S/C30H30ClN5O3/c31-25-7-3-6-23(18-25)24-10-13-28-32-29(21-8-11-26(12-9-21)36(38)39)27(35(28)19-24)20-33-14-16-34(17-15-33)30(37)22-4-1-2-5-22/h3,6-13,18-19,22H,1-2,4-5,14-17,20H2 |
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| InChIKey | PMVPYVLDHZGEBU-UHFFFAOYSA-N |
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| XLogP | 6.06 |
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| TPSA | 83.99 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.06 |
| LogP ≤ 5 | 6.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[6-(3-chlorophenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-cyclopentylmethanone?
The IUPAC name of [4-[[6-(3-chlorophenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-cyclopentylmethanone (CID 83290102) is [4-[[6-(3-chlorophenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [4-[[6-(3-chlorophenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [4-[[6-(3-chlorophenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-cyclopentylmethanone is O=C(C1CCCC1)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn23)CC1.
What is the InChIKey of [4-[[6-(3-chlorophenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-cyclopentylmethanone?
The InChIKey is PMVPYVLDHZGEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O3/c31-25-7-3-6-23(18-25)24-10-13-28-32-29(21-8-11-26(12-9-21)36(38)39)27(35(28)19-24)20-33-14-16-34(17-15-33)30(37)22-4-1-2-5-22/h3,6-13,18-19,22H,1-2,4-5,14-17,20H2.
What are the key properties of [4-[[6-(3-chlorophenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-cyclopentylmethanone?
[4-[[6-(3-chlorophenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-cyclopentylmethanone has a molecular weight of 544.06 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-(3-chlorophenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 83290102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).