3-[7-[9-[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzoyl]piperidin-4-yl]piperazin-1-yl]non-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C53H62N10O8S — CID 169150108

About 3-[7-[9-[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzoyl]piperidin-4-yl]piperazin-1-yl]non-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[9-[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzoyl]piperidin-4-yl]piperazin-1-yl]non-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169150108) has the molecular formula C53H62N10O8S and a molecular weight of 999.21 g/mol. Its IUPAC name is 3-[7-[9-[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzoyl]piperidin-4-yl]piperazin-1-yl]non-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[9-[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzoyl]piperidin-4-yl]piperazin-1-yl]non-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169150108
• Molecular Formula: C53H62N10O8S
• Molecular Weight: 999.21 g/mol
• Exact Mass: 998.45
• IUPAC Name: 3-[7-[9-[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzoyl]piperidin-4-yl]piperazin-1-yl]non-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCOc1cc(C(=O)N2CCC(N3CCN(CCCCCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc2c(n1)N(S(C)(=O)=O)c1ccccc1C(=O)N2C
• InChI: InChI=1S/C53H62N10O8S/c1-4-71-46-33-37(20-21-42(46)55-53-54-34-45-48(57-53)63(72(3,69)70)43-19-12-11-17-40(43)51(67)58(45)2)50(66)61-27-24-38(25-28-61)60-31-29-59(30-32-60)26-13-9-7-5-6-8-10-15-36-16-14-18-39-41(36)35-62(52(39)68)44-22-23-47(64)56-49(44)65/h11-12,14,16-21,33-34,38,44H,4-9,13,22-32,35H2,1-3H3,(H,54,55,57)(H,56,64,65)
• InChIKey: ZJIOURFLGCCGRG-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 198.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.21
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 3-[7-[9-[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzoyl]piperidin-4-yl]piperazin-1-yl]non-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[9-[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzoyl]piperidin-4-yl]piperazin-1-yl]non-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169150108) is 3-[7-[9-[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzoyl]piperidin-4-yl]piperazin-1-yl]non-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[9-[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzoyl]piperidin-4-yl]piperazin-1-yl]non-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[9-[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzoyl]piperidin-4-yl]piperazin-1-yl]non-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCOc1cc(C(=O)N2CCC(N3CCN(CCCCCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc2c(n1)N(S(C)(=O)=O)c1ccccc1C(=O)N2C.

What is the InChIKey of 3-[7-[9-[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzoyl]piperidin-4-yl]piperazin-1-yl]non-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZJIOURFLGCCGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62N10O8S/c1-4-71-46-33-37(20-21-42(46)55-53-54-34-45-48(57-53)63(72(3,69)70)43-19-12-11-17-40(43)51(67)58(45)2)50(66)61-27-24-38(25-28-61)60-31-29-59(30-32-60)26-13-9-7-5-6-8-10-15-36-16-14-18-39-41(36)35-62(52(39)68)44-22-23-47(64)56-49(44)65/h11-12,14,16-21,33-34,38,44H,4-9,13,22-32,35H2,1-3H3,(H,54,55,57)(H,56,64,65).

What are the key properties of 3-[7-[9-[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzoyl]piperidin-4-yl]piperazin-1-yl]non-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[9-[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzoyl]piperidin-4-yl]piperazin-1-yl]non-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 999.21 g/mol, XLogP of 5.68, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[9-[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzoyl]piperidin-4-yl]piperazin-1-yl]non-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169150108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).