About methyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate
methyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 86724477) has the molecular formula C31H34ClN5O3
and a molecular weight of 560.10 g/mol. Its IUPAC name is methyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate.
Molecular Properties
| Compound Name | methyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate |
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| PubChem CID | 86724477 |
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| Molecular Formula | C31H34ClN5O3 |
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| Molecular Weight | 560.10 g/mol |
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| Exact Mass | 559.24 |
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| IUPAC Name | methyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate |
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| SMILES | COC(=O)c1cc2nc(N3CCOC[C@H]3c3ccccc3)n(CC3CCC(C)CC3)c2c(-c2cncc(Cl)c2)n1 |
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| InChI | InChI=1S/C31H34ClN5O3/c1-20-8-10-21(11-9-20)18-37-29-25(15-26(30(38)39-2)34-28(29)23-14-24(32)17-33-16-23)35-31(37)36-12-13-40-19-27(36)22-6-4-3-5-7-22/h3-7,14-17,20-21,27H,8-13,18-19H2,1-2H3/t20?,21?,27-/m0/s1 |
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| InChIKey | SYNFYBFKFDFYHY-HTLZXYJSSA-N |
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| XLogP | 6.34 |
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| TPSA | 82.37 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 560.10 |
| LogP ≤ 5 | 6.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate (CID 86724477) is methyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate is COC(=O)c1cc2nc(N3CCOC[C@H]3c3ccccc3)n(CC3CCC(C)CC3)c2c(-c2cncc(Cl)c2)n1.
What is the InChIKey of methyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is SYNFYBFKFDFYHY-HTLZXYJSSA-N. The full InChI is InChI=1S/C31H34ClN5O3/c1-20-8-10-21(11-9-20)18-37-29-25(15-26(30(38)39-2)34-28(29)23-14-24(32)17-33-16-23)35-31(37)36-12-13-40-19-27(36)22-6-4-3-5-7-22/h3-7,14-17,20-21,27H,8-13,18-19H2,1-2H3/t20?,21?,27-/m0/s1.
What are the key properties of methyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate?
methyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 560.10 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 86724477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).