4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butyl]-3-methoxybenzamide

C40H41N9O8 — CID 167028016

About 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butyl]-3-methoxybenzamide

4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butyl]-3-methoxybenzamide (PubChem CID 167028016) has the molecular formula C40H41N9O8 and a molecular weight of 775.82 g/mol. Its IUPAC name is 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butyl]-3-methoxybenzamide
• PubChem CID: 167028016
• Molecular Formula: C40H41N9O8
• Molecular Weight: 775.82 g/mol
• Exact Mass: 775.31
• IUPAC Name: 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butyl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NCCCCNC(=O)COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
• InChI: InChI=1S/C40H41N9O8/c1-47-28-11-5-4-9-25(28)38(54)48(2)30-20-43-40(46-35(30)47)44-27-14-13-23(19-32(27)56-3)36(52)42-18-7-6-17-41-34(51)22-57-31-12-8-10-24-26(31)21-49(39(24)55)29-15-16-33(50)45-37(29)53/h4-5,8-14,19-20,29H,6-7,15-18,21-22H2,1-3H3,(H,41,51)(H,42,52)(H,43,44,46)(H,45,50,53)
• InChIKey: DZBJWVRPMCZVOO-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 204.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.82
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butyl]-3-methoxybenzamide?

The IUPAC name of 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butyl]-3-methoxybenzamide (CID 167028016) is 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butyl]-3-methoxybenzamide.

What is the SMILES notation for 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butyl]-3-methoxybenzamide?

The canonical SMILES for 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butyl]-3-methoxybenzamide is COc1cc(C(=O)NCCCCNC(=O)COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.

What is the InChIKey of 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butyl]-3-methoxybenzamide?

The InChIKey is DZBJWVRPMCZVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N9O8/c1-47-28-11-5-4-9-25(28)38(54)48(2)30-20-43-40(46-35(30)47)44-27-14-13-23(19-32(27)56-3)36(52)42-18-7-6-17-41-34(51)22-57-31-12-8-10-24-26(31)21-49(39(24)55)29-15-16-33(50)45-37(29)53/h4-5,8-14,19-20,29H,6-7,15-18,21-22H2,1-3H3,(H,41,51)(H,42,52)(H,43,44,46)(H,45,50,53).

What are the key properties of 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butyl]-3-methoxybenzamide?

4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butyl]-3-methoxybenzamide has a molecular weight of 775.82 g/mol, XLogP of 3.05, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butyl]-3-methoxybenzamide is sourced from PubChem (CID 167028016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).