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

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).