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

C45H59N9O5 — CID 171652245

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

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidin-1-yl]cyclohexyl]-3-methoxybenzamide (PubChem CID 171652245) has the molecular formula C45H59N9O5 and a molecular weight of 806.03 g/mol. Its IUPAC name is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidin-1-yl]cyclohexyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidin-1-yl]cyclohexyl]-3-methoxybenzamide
• PubChem CID: 171652245
• Molecular Formula: C45H59N9O5
• Molecular Weight: 806.03 g/mol
• Exact Mass: 805.46
• IUPAC Name: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidin-1-yl]cyclohexyl]-3-methoxybenzamide
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCC(N5CCC(CNc6ccc(C7CCC(=O)NC7=O)cc6)CC5)CC4)cc3OC)nc2N1C1CCCC1
• InChI: InChI=1S/C45H59N9O5/c1-4-37-44(58)52(2)38-27-47-45(51-41(38)54(37)34-7-5-6-8-34)49-36-19-11-30(25-39(36)59-3)42(56)48-32-14-16-33(17-15-32)53-23-21-28(22-24-53)26-46-31-12-9-29(10-13-31)35-18-20-40(55)50-43(35)57/h9-13,19,25,27-28,32-35,37,46H,4-8,14-18,20-24,26H2,1-3H3,(H,48,56)(H,47,49,51)(H,50,55,57)/t32?,33?,35?,37-/m1/s1
• InChIKey: OVKAPRMKHKCUCJ-GRFVRTCZSA-N
• XLogP: 6.12
• TPSA: 161.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.03
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', '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-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidin-1-yl]cyclohexyl]-3-methoxybenzamide?

The IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidin-1-yl]cyclohexyl]-3-methoxybenzamide (CID 171652245) is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidin-1-yl]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-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidin-1-yl]cyclohexyl]-3-methoxybenzamide?

The canonical SMILES for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidin-1-yl]cyclohexyl]-3-methoxybenzamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCC(N5CCC(CNc6ccc(C7CCC(=O)NC7=O)cc6)CC5)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-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidin-1-yl]cyclohexyl]-3-methoxybenzamide?

The InChIKey is OVKAPRMKHKCUCJ-GRFVRTCZSA-N. The full InChI is InChI=1S/C45H59N9O5/c1-4-37-44(58)52(2)38-27-47-45(51-41(38)54(37)34-7-5-6-8-34)49-36-19-11-30(25-39(36)59-3)42(56)48-32-14-16-33(17-15-32)53-23-21-28(22-24-53)26-46-31-12-9-29(10-13-31)35-18-20-40(55)50-43(35)57/h9-13,19,25,27-28,32-35,37,46H,4-8,14-18,20-24,26H2,1-3H3,(H,48,56)(H,47,49,51)(H,50,55,57)/t32?,33?,35?,37-/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-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidin-1-yl]cyclohexyl]-3-methoxybenzamide?

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidin-1-yl]cyclohexyl]-3-methoxybenzamide has a molecular weight of 806.03 g/mol, XLogP of 6.12, 12 rotatable bonds, 4 hydrogen bond donors, and 11 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-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidin-1-yl]cyclohexyl]-3-methoxybenzamide is sourced from PubChem (CID 171652245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).