14-[4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]methyl]-3-methoxyphenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-14-oxotetradecanamide;hydrochloride

C52H63BrClN7O7 — CID 163897734

About 14-[4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]methyl]-3-methoxyphenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-14-oxotetradecanamide;hydrochloride

14-[4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]methyl]-3-methoxyphenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-14-oxotetradecanamide;hydrochloride (PubChem CID 163897734) has the molecular formula C52H63BrClN7O7 and a molecular weight of 1013.47 g/mol. Its IUPAC name is 14-[4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]methyl]-3-methoxyphenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-14-oxotetradecanamide;hydrochloride.

Molecular Properties

• Compound Name: 14-[4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]methyl]-3-methoxyphenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-14-oxotetradecanamide;hydrochloride
• PubChem CID: 163897734
• Molecular Formula: C52H63BrClN7O7
• Molecular Weight: 1013.47 g/mol
• Exact Mass: 1011.37
• IUPAC Name: 14-[4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]methyl]-3-methoxyphenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-14-oxotetradecanamide;hydrochloride
• SMILES: COc1cc(C(=O)CCCCCCCCCCCCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)ccc1Cc1ncc2c(n1)N(Cc1ccc(Br)cc1)CC(C)(C)C(=O)N2C.Cl
• InChI: InChI=1S/C52H62BrN7O7.ClH/c1-52(2)33-59(31-34-20-24-37(53)25-21-34)48-42(58(3)51(52)66)30-54-45(56-48)29-36-23-22-35(28-44(36)67-4)43(61)18-13-11-9-7-5-6-8-10-12-14-19-46(62)55-40-17-15-16-38-39(40)32-60(50(38)65)41-26-27-47(63)57-49(41)64;/h15-17,20-25,28,30,41H,5-14,18-19,26-27,29,31-33H2,1-4H3,(H,55,62)(H,57,63,64);1H
• InChIKey: WPACZOBTRHYGAH-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 171.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.47
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 14-[4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]methyl]-3-methoxyphenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-14-oxotetradecanamide;hydrochloride?

The IUPAC name of 14-[4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]methyl]-3-methoxyphenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-14-oxotetradecanamide;hydrochloride (CID 163897734) is 14-[4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]methyl]-3-methoxyphenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-14-oxotetradecanamide;hydrochloride.

What is the SMILES notation for 14-[4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]methyl]-3-methoxyphenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-14-oxotetradecanamide;hydrochloride?

The canonical SMILES for 14-[4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]methyl]-3-methoxyphenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-14-oxotetradecanamide;hydrochloride is COc1cc(C(=O)CCCCCCCCCCCCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)ccc1Cc1ncc2c(n1)N(Cc1ccc(Br)cc1)CC(C)(C)C(=O)N2C.Cl.

What is the InChIKey of 14-[4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]methyl]-3-methoxyphenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-14-oxotetradecanamide;hydrochloride?

The InChIKey is WPACZOBTRHYGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62BrN7O7.ClH/c1-52(2)33-59(31-34-20-24-37(53)25-21-34)48-42(58(3)51(52)66)30-54-45(56-48)29-36-23-22-35(28-44(36)67-4)43(61)18-13-11-9-7-5-6-8-10-12-14-19-46(62)55-40-17-15-16-38-39(40)32-60(50(38)65)41-26-27-47(63)57-49(41)64;/h15-17,20-25,28,30,41H,5-14,18-19,26-27,29,31-33H2,1-4H3,(H,55,62)(H,57,63,64);1H.

What are the key properties of 14-[4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]methyl]-3-methoxyphenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-14-oxotetradecanamide;hydrochloride?

14-[4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]methyl]-3-methoxyphenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-14-oxotetradecanamide;hydrochloride has a molecular weight of 1013.47 g/mol, XLogP of 9.53, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-[[9-[(4-bromophenyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]methyl]-3-methoxyphenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-14-oxotetradecanamide;hydrochloride is sourced from PubChem (CID 163897734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).