About N-[(4-methoxyphenyl)methyl]-8-[[3-[(4-methoxyphenyl)methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
N-[(4-methoxyphenyl)methyl]-8-[[3-[(4-methoxyphenyl)methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide (PubChem CID 126599627) has the molecular formula C36H30N4O4S2
and a molecular weight of 646.79 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-8-[[3-[(4-methoxyphenyl)methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide.
Molecular Properties
| Compound Name | N-[(4-methoxyphenyl)methyl]-8-[[3-[(4-methoxyphenyl)methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide |
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| PubChem CID | 126599627 |
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| Molecular Formula | C36H30N4O4S2 |
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| Molecular Weight | 646.79 g/mol |
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| Exact Mass | 646.17 |
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| IUPAC Name | N-[(4-methoxyphenyl)methyl]-8-[[3-[(4-methoxyphenyl)methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide |
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| SMILES | COc1ccc(CNC(=O)c2cnc3c(SSc4cccc5cc(C(=O)NCc6ccc(OC)cc6)cnc45)cccc3c2)cc1 |
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| InChI | InChI=1S/C36H30N4O4S2/c1-43-29-13-9-23(10-14-29)19-39-35(41)27-17-25-5-3-7-31(33(25)37-21-27)45-46-32-8-4-6-26-18-28(22-38-34(26)32)36(42)40-20-24-11-15-30(44-2)16-12-24/h3-18,21-22H,19-20H2,1-2H3,(H,39,41)(H,40,42) |
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| InChIKey | YYXAKFRTGXTCTG-UHFFFAOYSA-N |
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| XLogP | 7.46 |
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| TPSA | 102.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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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 | 646.79 |
| LogP ≤ 5 | 7.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'disulphide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-8-[[3-[(4-methoxyphenyl)methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-8-[[3-[(4-methoxyphenyl)methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide (CID 126599627) is N-[(4-methoxyphenyl)methyl]-8-[[3-[(4-methoxyphenyl)methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-8-[[3-[(4-methoxyphenyl)methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-8-[[3-[(4-methoxyphenyl)methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide is COc1ccc(CNC(=O)c2cnc3c(SSc4cccc5cc(C(=O)NCc6ccc(OC)cc6)cnc45)cccc3c2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-8-[[3-[(4-methoxyphenyl)methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
The InChIKey is YYXAKFRTGXTCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O4S2/c1-43-29-13-9-23(10-14-29)19-39-35(41)27-17-25-5-3-7-31(33(25)37-21-27)45-46-32-8-4-6-26-18-28(22-38-34(26)32)36(42)40-20-24-11-15-30(44-2)16-12-24/h3-18,21-22H,19-20H2,1-2H3,(H,39,41)(H,40,42).
What are the key properties of N-[(4-methoxyphenyl)methyl]-8-[[3-[(4-methoxyphenyl)methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
N-[(4-methoxyphenyl)methyl]-8-[[3-[(4-methoxyphenyl)methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide has a molecular weight of 646.79 g/mol, XLogP of 7.46, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-8-[[3-[(4-methoxyphenyl)methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide is sourced from PubChem (CID 126599627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).