4-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
C41H45N5O9 — CID 155517957
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
SMILESCOc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CCCCCCCCCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2cc1C(N)=O
InChIInChI=1S/C41H45N5O9/c1-53-33-22-29-28(21-30(33)37(42)49)25(23-43-39(29)55-24-26-16-18-34(47)44-26)13-10-8-6-4-2-3-5-7-9-11-20-54-32-15-12-14-27-36(32)41(52)46(40(27)51)31-17-19-35(48)45-38(31)50/h12,14-15,21-23,26,31H,2-9,11,16-20,24H2,1H3,(H2,42,49)(H,44,47)(H,45,48,50)/t26-,31?/m0/s1
InChIKeyPOTNHTDKTOIKCT-PAMMARIWSA-N
MW751.84 g/mol
LogP4.34
Rot. Bonds17
About 4-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
4-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide (PubChem CID 155517957) has the molecular formula C41H45N5O9 and a molecular weight of 751.84 g/mol. Its IUPAC name is 4-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide.
Molecular Properties
| Compound Name | 4-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide |
|---|---|
| PubChem CID | 155517957 |
| Molecular Formula | C41H45N5O9 |
| Molecular Weight | 751.84 g/mol |
| Exact Mass | 751.32 |
| IUPAC Name | 4-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide |
| SMILES | COc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CCCCCCCCCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2cc1C(N)=O |
| InChI | InChI=1S/C41H45N5O9/c1-53-33-22-29-28(21-30(33)37(42)49)25(23-43-39(29)55-24-26-16-18-34(47)44-26)13-10-8-6-4-2-3-5-7-9-11-20-54-32-15-12-14-27-36(32)41(52)46(40(27)51)31-17-19-35(48)45-38(31)50/h12,14-15,21-23,26,31H,2-9,11,16-20,24H2,1H3,(H2,42,49)(H,44,47)(H,45,48,50)/t26-,31?/m0/s1 |
| InChIKey | POTNHTDKTOIKCT-PAMMARIWSA-N |
| XLogP | 4.34 |
| TPSA | 196.32 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 55 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 751.84 |
| LogP ≤ 5 | 4.34 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide?
The IUPAC name of 4-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide (CID 155517957) is 4-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide.
What is the SMILES notation for 4-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide?
The canonical SMILES for 4-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide is COc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CCCCCCCCCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2cc1C(N)=O.
What is the InChIKey of 4-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide?
The InChIKey is POTNHTDKTOIKCT-PAMMARIWSA-N. The full InChI is InChI=1S/C41H45N5O9/c1-53-33-22-29-28(21-30(33)37(42)49)25(23-43-39(29)55-24-26-16-18-34(47)44-26)13-10-8-6-4-2-3-5-7-9-11-20-54-32-15-12-14-27-36(32)41(52)46(40(27)51)31-17-19-35(48)45-38(31)50/h12,14-15,21-23,26,31H,2-9,11,16-20,24H2,1H3,(H2,42,49)(H,44,47)(H,45,48,50)/t26-,31?/m0/s1.
What are the key properties of 4-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide?
4-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide has a molecular weight of 751.84 g/mol, XLogP of 4.34, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide is sourced from PubChem (CID 155517957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155517957 — identifiers, structure, computed properties (public domain)
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