About N-[4-[4-[(4-cycloheptyloxy-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
N-[4-[4-[(4-cycloheptyloxy-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 129042656) has the molecular formula C35H40N4O6S
and a molecular weight of 644.79 g/mol. Its IUPAC name is N-[4-[4-[(4-cycloheptyloxy-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
Molecular Properties
| Compound Name | N-[4-[4-[(4-cycloheptyloxy-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide |
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| PubChem CID | 129042656 |
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| Molecular Formula | C35H40N4O6S |
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| Molecular Weight | 644.79 g/mol |
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| Exact Mass | 644.27 |
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| IUPAC Name | N-[4-[4-[(4-cycloheptyloxy-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide |
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| SMILES | COc1c(OC2CCCCCC2)ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1O |
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| InChI | InChI=1S/C35H40N4O6S/c1-44-34-30(45-29-10-4-2-3-5-11-29)18-15-27(33(34)40)24-38-20-22-39(23-21-38)35(41)26-13-16-28(17-14-26)37-46(42,43)31-12-6-8-25-9-7-19-36-32(25)31/h6-9,12-19,29,37,40H,2-5,10-11,20-24H2,1H3 |
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| InChIKey | VZHVKKVNZVWSEC-UHFFFAOYSA-N |
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| XLogP | 5.81 |
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| TPSA | 121.30 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 644.79 |
| LogP ≤ 5 | 5.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[4-[(4-cycloheptyloxy-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(4-cycloheptyloxy-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 129042656) is N-[4-[4-[(4-cycloheptyloxy-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(4-cycloheptyloxy-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(4-cycloheptyloxy-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is COc1c(OC2CCCCCC2)ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1O.
What is the InChIKey of N-[4-[4-[(4-cycloheptyloxy-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is VZHVKKVNZVWSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O6S/c1-44-34-30(45-29-10-4-2-3-5-11-29)18-15-27(33(34)40)24-38-20-22-39(23-21-38)35(41)26-13-16-28(17-14-26)37-46(42,43)31-12-6-8-25-9-7-19-36-32(25)31/h6-9,12-19,29,37,40H,2-5,10-11,20-24H2,1H3.
What are the key properties of N-[4-[4-[(4-cycloheptyloxy-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-[(4-cycloheptyloxy-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 644.79 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(4-cycloheptyloxy-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 129042656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).