4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethylamino]cyclohexyl]-3-methoxybenzamide

C47H57N9O7 — CID 156883119

About 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethylamino]cyclohexyl]-3-methoxybenzamide

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethylamino]cyclohexyl]-3-methoxybenzamide (PubChem CID 156883119) has the molecular formula C47H57N9O7 and a molecular weight of 860.03 g/mol. Its IUPAC name is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethylamino]cyclohexyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethylamino]cyclohexyl]-3-methoxybenzamide
• PubChem CID: 156883119
• Molecular Formula: C47H57N9O7
• Molecular Weight: 860.03 g/mol
• Exact Mass: 859.44
• IUPAC Name: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethylamino]cyclohexyl]-3-methoxybenzamide
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCC(NCCOCCC#Cc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1C1CCCC1
• InChI: InChI=1S/C47H57N9O7/c1-4-37-46(61)54(2)39-27-49-47(53-42(39)56(37)33-12-5-6-13-33)51-36-20-15-30(26-40(36)62-3)43(58)50-32-18-16-31(17-19-32)48-23-25-63-24-8-7-10-29-11-9-14-34-35(29)28-55(45(34)60)38-21-22-41(57)52-44(38)59/h9,11,14-15,20,26-27,31-33,37-38,48H,4-6,8,12-13,16-19,21-25,28H2,1-3H3,(H,50,58)(H,49,51,53)(H,52,57,59)/t31?,32?,37-,38?/m1/s1
• InChIKey: OXGVSLWGLFIMAY-OBUKPBDRSA-N
• XLogP: 4.58
• TPSA: 187.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.03
LogP ≤ 5	4.58
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethylamino]cyclohexyl]-3-methoxybenzamide?

The IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethylamino]cyclohexyl]-3-methoxybenzamide (CID 156883119) is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethylamino]cyclohexyl]-3-methoxybenzamide.

What is the SMILES notation for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethylamino]cyclohexyl]-3-methoxybenzamide?

The canonical SMILES for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethylamino]cyclohexyl]-3-methoxybenzamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCC(NCCOCCC#Cc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1C1CCCC1.

What is the InChIKey of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethylamino]cyclohexyl]-3-methoxybenzamide?

The InChIKey is OXGVSLWGLFIMAY-OBUKPBDRSA-N. The full InChI is InChI=1S/C47H57N9O7/c1-4-37-46(61)54(2)39-27-49-47(53-42(39)56(37)33-12-5-6-13-33)51-36-20-15-30(26-40(36)62-3)43(58)50-32-18-16-31(17-19-32)48-23-25-63-24-8-7-10-29-11-9-14-34-35(29)28-55(45(34)60)38-21-22-41(57)52-44(38)59/h9,11,14-15,20,26-27,31-33,37-38,48H,4-6,8,12-13,16-19,21-25,28H2,1-3H3,(H,50,58)(H,49,51,53)(H,52,57,59)/t31?,32?,37-,38?/m1/s1.

What are the key properties of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethylamino]cyclohexyl]-3-methoxybenzamide?

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethylamino]cyclohexyl]-3-methoxybenzamide has a molecular weight of 860.03 g/mol, XLogP of 4.58, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethylamino]cyclohexyl]-3-methoxybenzamide is sourced from PubChem (CID 156883119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).