N-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
C37H35N9O7 — CID 177374760
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
SMILESCOc1cc(N2CCN(C(=O)C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1
InChIInChI=1S/C37H35N9O7/c1-53-31-18-23(6-8-28(31)40-33(48)29-4-2-3-26(39-29)27-11-12-38-42-27)43-13-15-44(16-14-43)35(50)21-19-45(20-21)22-5-7-24-25(17-22)37(52)46(36(24)51)30-9-10-32(47)41-34(30)49/h2-8,11-12,17-18,21,30H,9-10,13-16,19-20H2,1H3,(H,38,42)(H,40,48)(H,41,47,49)
InChIKeyXHKXWQLRXVAFJK-UHFFFAOYSA-N
MW717.74 g/mol
LogP1.92
Rot. Bonds8
About N-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
N-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (PubChem CID 177374760) has the molecular formula C37H35N9O7 and a molecular weight of 717.74 g/mol. Its IUPAC name is N-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide.
Molecular Properties
| Compound Name | N-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide |
|---|---|
| PubChem CID | 177374760 |
| Molecular Formula | C37H35N9O7 |
| Molecular Weight | 717.74 g/mol |
| Exact Mass | 717.27 |
| IUPAC Name | N-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide |
| SMILES | COc1cc(N2CCN(C(=O)C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1 |
| InChI | InChI=1S/C37H35N9O7/c1-53-31-18-23(6-8-28(31)40-33(48)29-4-2-3-26(39-29)27-11-12-38-42-27)43-13-15-44(16-14-43)35(50)21-19-45(20-21)22-5-7-24-25(17-22)37(52)46(36(24)51)30-9-10-32(47)41-34(30)49/h2-8,11-12,17-18,21,30H,9-10,13-16,19-20H2,1H3,(H,38,42)(H,40,48)(H,41,47,49) |
| InChIKey | XHKXWQLRXVAFJK-UHFFFAOYSA-N |
| XLogP | 1.92 |
| TPSA | 190.24 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 53 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 717.74 |
| LogP ≤ 5 | 1.92 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
The IUPAC name of N-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (CID 177374760) is N-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide is COc1cc(N2CCN(C(=O)C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1.
What is the InChIKey of N-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
The InChIKey is XHKXWQLRXVAFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N9O7/c1-53-31-18-23(6-8-28(31)40-33(48)29-4-2-3-26(39-29)27-11-12-38-42-27)43-13-15-44(16-14-43)35(50)21-19-45(20-21)22-5-7-24-25(17-22)37(52)46(36(24)51)30-9-10-32(47)41-34(30)49/h2-8,11-12,17-18,21,30H,9-10,13-16,19-20H2,1H3,(H,38,42)(H,40,48)(H,41,47,49).
What are the key properties of N-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
N-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide has a molecular weight of 717.74 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide is sourced from PubChem (CID 177374760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 177374760 — identifiers, structure, computed properties (public domain)
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