4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]ethoxy]ethoxy]ethyl]-3-methoxybenzamide

C44H53N9O8 — CID 166715213

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

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]ethoxy]ethoxy]ethyl]-3-methoxybenzamide (PubChem CID 166715213) has the molecular formula C44H53N9O8 and a molecular weight of 835.96 g/mol. Its IUPAC name is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]ethoxy]ethoxy]ethyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]ethoxy]ethoxy]ethyl]-3-methoxybenzamide
• PubChem CID: 166715213
• Molecular Formula: C44H53N9O8
• Molecular Weight: 835.96 g/mol
• Exact Mass: 835.40
• IUPAC Name: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]ethoxy]ethoxy]ethyl]-3-methoxybenzamide
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCOCCOCCNCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3OC)nc2N1C1CCCC1
• InChI: InChI=1S/C44H53N9O8/c1-4-34-43(58)51(2)36-26-47-44(50-39(36)53(34)30-11-5-6-12-30)48-33-15-14-29(25-37(33)59-3)40(55)46-20-22-61-24-23-60-21-19-45-18-8-10-28-9-7-13-31-32(28)27-52(42(31)57)35-16-17-38(54)49-41(35)56/h7,9,13-15,25-26,30,34-35,45H,4-6,11-12,16-24,27H2,1-3H3,(H,46,55)(H,47,48,50)(H,49,54,56)/t34-,35?/m1/s1
• InChIKey: UETOYVMRTMZMLY-IFDNYZKCSA-N
• XLogP: 2.90
• TPSA: 196.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.96
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]ethoxy]ethoxy]ethyl]-3-methoxybenzamide?

The IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]ethoxy]ethoxy]ethyl]-3-methoxybenzamide (CID 166715213) is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]ethoxy]ethoxy]ethyl]-3-methoxybenzamide.

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

The canonical SMILES for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]ethoxy]ethoxy]ethyl]-3-methoxybenzamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCOCCOCCNCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3OC)nc2N1C1CCCC1.

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

The InChIKey is UETOYVMRTMZMLY-IFDNYZKCSA-N. The full InChI is InChI=1S/C44H53N9O8/c1-4-34-43(58)51(2)36-26-47-44(50-39(36)53(34)30-11-5-6-12-30)48-33-15-14-29(25-37(33)59-3)40(55)46-20-22-61-24-23-60-21-19-45-18-8-10-28-9-7-13-31-32(28)27-52(42(31)57)35-16-17-38(54)49-41(35)56/h7,9,13-15,25-26,30,34-35,45H,4-6,11-12,16-24,27H2,1-3H3,(H,46,55)(H,47,48,50)(H,49,54,56)/t34-,35?/m1/s1.

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

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]ethoxy]ethoxy]ethyl]-3-methoxybenzamide has a molecular weight of 835.96 g/mol, XLogP of 2.90, 17 rotatable bonds, 4 hydrogen bond donors, and 13 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-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]ethoxy]ethoxy]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 166715213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).