N-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethyl]triazol-4-yl]methyl]-4-[[(7R)-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxybenzamide;hydrochloride

C46H53ClN12O8S — CID 163779145

About N-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethyl]triazol-4-yl]methyl]-4-[[(7R)-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxybenzamide;hydrochloride

N-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethyl]triazol-4-yl]methyl]-4-[[(7R)-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxybenzamide;hydrochloride (PubChem CID 163779145) has the molecular formula C46H53ClN12O8S and a molecular weight of 969.53 g/mol. Its IUPAC name is N-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethyl]triazol-4-yl]methyl]-4-[[(7R)-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxybenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethyl]triazol-4-yl]methyl]-4-[[(7R)-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxybenzamide;hydrochloride
• PubChem CID: 163779145
• Molecular Formula: C46H53ClN12O8S
• Molecular Weight: 969.53 g/mol
• Exact Mass: 968.35
• IUPAC Name: N-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethyl]triazol-4-yl]methyl]-4-[[(7R)-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxybenzamide;hydrochloride
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Cc3ccc(C(=O)NCc4cn(CCNCCOCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nn4)cc3OC)nc2N1Cc1ccc(C)s1.Cl
• InChI: InChI=1S/C46H52N12O8S.ClH/c1-5-35-46(64)55(3)37-22-48-39(51-42(37)57(35)24-31-12-9-27(2)67-31)20-28-10-11-29(19-38(28)65-4)43(61)49-21-30-23-56(54-53-30)17-15-47-16-18-66-26-41(60)50-34-8-6-7-32-33(34)25-58(45(32)63)36-13-14-40(59)52-44(36)62;/h6-12,19,22-23,35-36,47H,5,13-18,20-21,24-26H2,1-4H3,(H,49,61)(H,50,60)(H,52,59,62);1H/t35-,36?;/m1./s1
• InChIKey: AZUQWBVNCCABDO-VRVLHMCKSA-N
• XLogP: 3.16
• TPSA: 235.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.53
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 N-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethyl]triazol-4-yl]methyl]-4-[[(7R)-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxybenzamide;hydrochloride?

The IUPAC name of N-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethyl]triazol-4-yl]methyl]-4-[[(7R)-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxybenzamide;hydrochloride (CID 163779145) is N-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethyl]triazol-4-yl]methyl]-4-[[(7R)-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxybenzamide;hydrochloride.

What is the SMILES notation for N-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethyl]triazol-4-yl]methyl]-4-[[(7R)-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxybenzamide;hydrochloride?

The canonical SMILES for N-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethyl]triazol-4-yl]methyl]-4-[[(7R)-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxybenzamide;hydrochloride is CC[C@@H]1C(=O)N(C)c2cnc(Cc3ccc(C(=O)NCc4cn(CCNCCOCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nn4)cc3OC)nc2N1Cc1ccc(C)s1.Cl.

What is the InChIKey of N-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethyl]triazol-4-yl]methyl]-4-[[(7R)-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxybenzamide;hydrochloride?

The InChIKey is AZUQWBVNCCABDO-VRVLHMCKSA-N. The full InChI is InChI=1S/C46H52N12O8S.ClH/c1-5-35-46(64)55(3)37-22-48-39(51-42(37)57(35)24-31-12-9-27(2)67-31)20-28-10-11-29(19-38(28)65-4)43(61)49-21-30-23-56(54-53-30)17-15-47-16-18-66-26-41(60)50-34-8-6-7-32-33(34)25-58(45(32)63)36-13-14-40(59)52-44(36)62;/h6-12,19,22-23,35-36,47H,5,13-18,20-21,24-26H2,1-4H3,(H,49,61)(H,50,60)(H,52,59,62);1H/t35-,36?;/m1./s1.

What are the key properties of N-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethyl]triazol-4-yl]methyl]-4-[[(7R)-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxybenzamide;hydrochloride?

N-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethyl]triazol-4-yl]methyl]-4-[[(7R)-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxybenzamide;hydrochloride has a molecular weight of 969.53 g/mol, XLogP of 3.16, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethylamino]ethyl]triazol-4-yl]methyl]-4-[[(7R)-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxybenzamide;hydrochloride is sourced from PubChem (CID 163779145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).