About 4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-methoxybenzimidazolo[1,2-a]quinazolin-5-one
4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-methoxybenzimidazolo[1,2-a]quinazolin-5-one (PubChem CID 178129478) has the molecular formula C28H33BrN4O4
and a molecular weight of 569.50 g/mol. Its IUPAC name is 4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-methoxybenzimidazolo[1,2-a]quinazolin-5-one.
Molecular Properties
| Compound Name | 4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-methoxybenzimidazolo[1,2-a]quinazolin-5-one |
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| PubChem CID | 178129478 |
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| Molecular Formula | C28H33BrN4O4 |
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| Molecular Weight | 569.50 g/mol |
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| Exact Mass | 568.17 |
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| IUPAC Name | 4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-methoxybenzimidazolo[1,2-a]quinazolin-5-one |
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| SMILES | COc1cc2c(cc1N1CCC(C(OC)OC)CC1)n(C1CCCC1)c1nc(=O)c3c(Br)cccc3n21 |
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| InChI | InChI=1S/C28H33BrN4O4/c1-35-24-16-22-21(15-23(24)31-13-11-17(12-14-31)27(36-2)37-3)32(18-7-4-5-8-18)28-30-26(34)25-19(29)9-6-10-20(25)33(22)28/h6,9-10,15-18,27H,4-5,7-8,11-14H2,1-3H3 |
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| InChIKey | MEBBAERXILQMRQ-UHFFFAOYSA-N |
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| XLogP | 5.52 |
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| TPSA | 70.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 569.50 |
| LogP ≤ 5 | 5.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-methoxybenzimidazolo[1,2-a]quinazolin-5-one?
The IUPAC name of 4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-methoxybenzimidazolo[1,2-a]quinazolin-5-one (CID 178129478) is 4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-methoxybenzimidazolo[1,2-a]quinazolin-5-one.
What is the SMILES notation for 4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-methoxybenzimidazolo[1,2-a]quinazolin-5-one?
The canonical SMILES for 4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-methoxybenzimidazolo[1,2-a]quinazolin-5-one is COc1cc2c(cc1N1CCC(C(OC)OC)CC1)n(C1CCCC1)c1nc(=O)c3c(Br)cccc3n21.
What is the InChIKey of 4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-methoxybenzimidazolo[1,2-a]quinazolin-5-one?
The InChIKey is MEBBAERXILQMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN4O4/c1-35-24-16-22-21(15-23(24)31-13-11-17(12-14-31)27(36-2)37-3)32(18-7-4-5-8-18)28-30-26(34)25-19(29)9-6-10-20(25)33(22)28/h6,9-10,15-18,27H,4-5,7-8,11-14H2,1-3H3.
What are the key properties of 4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-methoxybenzimidazolo[1,2-a]quinazolin-5-one?
4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-methoxybenzimidazolo[1,2-a]quinazolin-5-one has a molecular weight of 569.50 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-methoxybenzimidazolo[1,2-a]quinazolin-5-one is sourced from PubChem (CID 178129478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).