About N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide
N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 67509576) has the molecular formula C32H34N6O5
and a molecular weight of 582.66 g/mol. Its IUPAC name is N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide |
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| PubChem CID | 67509576 |
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| Molecular Formula | C32H34N6O5 |
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| Molecular Weight | 582.66 g/mol |
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| Exact Mass | 582.26 |
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| IUPAC Name | N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide |
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| SMILES | NC(=O)C1(C(Cc2ccccc2)NC(=O)c2cccnc2-n2ccc(-c3ccc(CN4CCOCC4)cc3)n2)OCCO1 |
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| InChI | InChI=1S/C32H34N6O5/c33-31(40)32(42-19-20-43-32)28(21-23-5-2-1-3-6-23)35-30(39)26-7-4-13-34-29(26)38-14-12-27(36-38)25-10-8-24(9-11-25)22-37-15-17-41-18-16-37/h1-14,28H,15-22H2,(H2,33,40)(H,35,39) |
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| InChIKey | GIGSWOKEUMENDY-UHFFFAOYSA-N |
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| XLogP | 2.34 |
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| TPSA | 133.83 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 582.66 |
| LogP ≤ 5 | 2.34 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide (CID 67509576) is N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide is NC(=O)C1(C(Cc2ccccc2)NC(=O)c2cccnc2-n2ccc(-c3ccc(CN4CCOCC4)cc3)n2)OCCO1.
What is the InChIKey of N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is GIGSWOKEUMENDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O5/c33-31(40)32(42-19-20-43-32)28(21-23-5-2-1-3-6-23)35-30(39)26-7-4-13-34-29(26)38-14-12-27(36-38)25-10-8-24(9-11-25)22-37-15-17-41-18-16-37/h1-14,28H,15-22H2,(H2,33,40)(H,35,39).
What are the key properties of N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide?
N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 582.66 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 67509576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).