3-[5-[[4-[[4-[2-[4-[1-[(1S)-1-[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
C56H70N10O5 — CID 177354509
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[5-[[4-[[4-[2-[4-[1-[(1S)-1-[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCC1CN(Cc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)CCN1CC1CCC(CC(=O)c2ccc(C3CCN([C@@H](C)c4cc5c(-c6ccc(NCCO)nc6)ccnc5n4C)CC3)cc2)CC1
InChIInChI=1S/C56H70N10O5/c1-36-33-63(34-40-9-15-47-50(29-40)62(4)56(71)66(47)48-16-18-53(69)60-55(48)70)26-27-65(36)35-39-7-5-38(6-8-39)30-51(68)43-12-10-41(11-13-43)42-20-24-64(25-21-42)37(2)49-31-46-45(19-22-58-54(46)61(49)3)44-14-17-52(59-32-44)57-23-28-67/h9-15,17,19,22,29,31-32,36-39,42,48,67H,5-8,16,18,20-21,23-28,30,33-35H2,1-4H3,(H,57,59)(H,60,69,70)/t36?,37-,38?,39?,48?/m0/s1
InChIKeyQSTLUNRSALNWGX-SSLZWTGWSA-N
MW963.24 g/mol
LogP7.20
Rot. Bonds15
About 3-[5-[[4-[[4-[2-[4-[1-[(1S)-1-[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
3-[5-[[4-[[4-[2-[4-[1-[(1S)-1-[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 177354509) has the molecular formula C56H70N10O5 and a molecular weight of 963.24 g/mol. Its IUPAC name is 3-[5-[[4-[[4-[2-[4-[1-[(1S)-1-[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
Molecular Properties
| Compound Name | 3-[5-[[4-[[4-[2-[4-[1-[(1S)-1-[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione |
|---|---|
| PubChem CID | 177354509 |
| Molecular Formula | C56H70N10O5 |
| Molecular Weight | 963.24 g/mol |
| Exact Mass | 962.55 |
| IUPAC Name | 3-[5-[[4-[[4-[2-[4-[1-[(1S)-1-[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione |
| SMILES | CC1CN(Cc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)CCN1CC1CCC(CC(=O)c2ccc(C3CCN([C@@H](C)c4cc5c(-c6ccc(NCCO)nc6)ccnc5n4C)CC3)cc2)CC1 |
| InChI | InChI=1S/C56H70N10O5/c1-36-33-63(34-40-9-15-47-50(29-40)62(4)56(71)66(47)48-16-18-53(69)60-55(48)70)26-27-65(36)35-39-7-5-38(6-8-39)30-51(68)43-12-10-41(11-13-43)42-20-24-64(25-21-42)37(2)49-31-46-45(19-22-58-54(46)61(49)3)44-14-17-52(59-32-44)57-23-28-67/h9-15,17,19,22,29,31-32,36-39,42,48,67H,5-8,16,18,20-21,23-28,30,33-35H2,1-4H3,(H,57,59)(H,60,69,70)/t36?,37-,38?,39?,48?/m0/s1 |
| InChIKey | QSTLUNRSALNWGX-SSLZWTGWSA-N |
| XLogP | 7.20 |
| TPSA | 162.86 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 71 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 963.24 |
| LogP ≤ 5 | 7.20 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-[5-[[4-[[4-[2-[4-[1-[(1S)-1-[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[4-[[4-[2-[4-[1-[(1S)-1-[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 177354509) is 3-[5-[[4-[[4-[2-[4-[1-[(1S)-1-[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[4-[[4-[2-[4-[1-[(1S)-1-[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[4-[[4-[2-[4-[1-[(1S)-1-[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CC1CN(Cc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)CCN1CC1CCC(CC(=O)c2ccc(C3CCN([C@@H](C)c4cc5c(-c6ccc(NCCO)nc6)ccnc5n4C)CC3)cc2)CC1.
What is the InChIKey of 3-[5-[[4-[[4-[2-[4-[1-[(1S)-1-[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is QSTLUNRSALNWGX-SSLZWTGWSA-N. The full InChI is InChI=1S/C56H70N10O5/c1-36-33-63(34-40-9-15-47-50(29-40)62(4)56(71)66(47)48-16-18-53(69)60-55(48)70)26-27-65(36)35-39-7-5-38(6-8-39)30-51(68)43-12-10-41(11-13-43)42-20-24-64(25-21-42)37(2)49-31-46-45(19-22-58-54(46)61(49)3)44-14-17-52(59-32-44)57-23-28-67/h9-15,17,19,22,29,31-32,36-39,42,48,67H,5-8,16,18,20-21,23-28,30,33-35H2,1-4H3,(H,57,59)(H,60,69,70)/t36?,37-,38?,39?,48?/m0/s1.
What are the key properties of 3-[5-[[4-[[4-[2-[4-[1-[(1S)-1-[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[5-[[4-[[4-[2-[4-[1-[(1S)-1-[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 963.24 g/mol, XLogP of 7.20, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-[[4-[2-[4-[1-[(1S)-1-[4-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177354509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 177354509 — identifiers, structure, computed properties (public domain)
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