4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]propyl]-3-methoxybenzamide

C46H53BrN10O7 — CID 166868934

About 4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]propyl]-3-methoxybenzamide

4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]propyl]-3-methoxybenzamide (PubChem CID 166868934) has the molecular formula C46H53BrN10O7 and a molecular weight of 937.90 g/mol. Its IUPAC name is 4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]propyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]propyl]-3-methoxybenzamide
• PubChem CID: 166868934
• Molecular Formula: C46H53BrN10O7
• Molecular Weight: 937.90 g/mol
• Exact Mass: 936.33
• IUPAC Name: 4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]propyl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NCCCNCCCCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)ccc1Nc1ncc2c(n1)N(Cc1ccc(Br)cc1)CC(C)(C)C(=O)N2C
• InChI: InChI=1S/C46H53BrN10O7/c1-46(2)27-56(25-28-12-15-30(47)16-13-28)40-36(55(3)44(46)63)24-50-45(54-40)52-34-17-14-29(23-37(34)64-4)41(60)49-22-8-21-48-20-6-5-11-38(58)51-33-10-7-9-31-32(33)26-57(43(31)62)35-18-19-39(59)53-42(35)61/h7,9-10,12-17,23-24,35,48H,5-6,8,11,18-22,25-27H2,1-4H3,(H,49,60)(H,51,58)(H,50,52,54)(H,53,59,61)
• InChIKey: YDUXAZWSGUVARW-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 207.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.90
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	5
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-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]propyl]-3-methoxybenzamide?

The IUPAC name of 4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]propyl]-3-methoxybenzamide (CID 166868934) is 4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]propyl]-3-methoxybenzamide.

What is the SMILES notation for 4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]propyl]-3-methoxybenzamide?

The canonical SMILES for 4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]propyl]-3-methoxybenzamide is COc1cc(C(=O)NCCCNCCCCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)ccc1Nc1ncc2c(n1)N(Cc1ccc(Br)cc1)CC(C)(C)C(=O)N2C.

What is the InChIKey of 4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]propyl]-3-methoxybenzamide?

The InChIKey is YDUXAZWSGUVARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53BrN10O7/c1-46(2)27-56(25-28-12-15-30(47)16-13-28)40-36(55(3)44(46)63)24-50-45(54-40)52-34-17-14-29(23-37(34)64-4)41(60)49-22-8-21-48-20-6-5-11-38(58)51-33-10-7-9-31-32(33)26-57(43(31)62)35-18-19-39(59)53-42(35)61/h7,9-10,12-17,23-24,35,48H,5-6,8,11,18-22,25-27H2,1-4H3,(H,49,60)(H,51,58)(H,50,52,54)(H,53,59,61).

What are the key properties of 4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]propyl]-3-methoxybenzamide?

4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]propyl]-3-methoxybenzamide has a molecular weight of 937.90 g/mol, XLogP of 5.28, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]propyl]-3-methoxybenzamide is sourced from PubChem (CID 166868934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).