About 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 19259267) has the molecular formula C32H29Cl2N5O
and a molecular weight of 570.52 g/mol. Its IUPAC name is 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
Molecular Properties
| Compound Name | 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile |
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| PubChem CID | 19259267 |
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| Molecular Formula | C32H29Cl2N5O |
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| Molecular Weight | 570.52 g/mol |
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| Exact Mass | 569.17 |
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| IUPAC Name | 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile |
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| SMILES | COc1ccc(Cl)cc1CN1CCN(c2c(Cc3ccccc3Cl)c(C)c(C#N)c3nc4ccccc4n23)CC1 |
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| InChI | InChI=1S/C32H29Cl2N5O/c1-21-25(18-22-7-3-4-8-27(22)34)32(39-29-10-6-5-9-28(29)36-31(39)26(21)19-35)38-15-13-37(14-16-38)20-23-17-24(33)11-12-30(23)40-2/h3-12,17H,13-16,18,20H2,1-2H3 |
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| InChIKey | MYUYSTDNRVVIJJ-UHFFFAOYSA-N |
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| XLogP | 6.90 |
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| TPSA | 56.80 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.52 |
| LogP ≤ 5 | 6.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 19259267) is 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is COc1ccc(Cl)cc1CN1CCN(c2c(Cc3ccccc3Cl)c(C)c(C#N)c3nc4ccccc4n23)CC1.
What is the InChIKey of 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is MYUYSTDNRVVIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2N5O/c1-21-25(18-22-7-3-4-8-27(22)34)32(39-29-10-6-5-9-28(29)36-31(39)26(21)19-35)38-15-13-37(14-16-38)20-23-17-24(33)11-12-30(23)40-2/h3-12,17H,13-16,18,20H2,1-2H3.
What are the key properties of 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 570.52 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 19259267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).