7-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]heptanamide

C41H46N10O6 — CID 170695287

About 7-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]heptanamide

7-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]heptanamide (PubChem CID 170695287) has the molecular formula C41H46N10O6 and a molecular weight of 774.88 g/mol. Its IUPAC name is 7-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]heptanamide.

Molecular Properties

• Compound Name: 7-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]heptanamide
• PubChem CID: 170695287
• Molecular Formula: C41H46N10O6
• Molecular Weight: 774.88 g/mol
• Exact Mass: 774.36
• IUPAC Name: 7-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]heptanamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(NC(=O)CCCCCCN4CCN(c5ccc(Nc6ncc7ncc(=O)n(C8CCCC8)c7n6)cc5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C41H46N10O6/c52-33(45-30-11-7-10-29-36(30)40(57)51(39(29)56)32-17-18-34(53)46-38(32)55)12-3-1-2-6-19-48-20-22-49(23-21-48)27-15-13-26(14-16-27)44-41-43-24-31-37(47-41)50(35(54)25-42-31)28-8-4-5-9-28/h7,10-11,13-16,24-25,28,32H,1-6,8-9,12,17-23H2,(H,45,52)(H,43,44,47)(H,46,53,55)
• InChIKey: JNTVYQDGZFPURZ-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 191.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.88
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]heptanamide?

The IUPAC name of 7-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]heptanamide (CID 170695287) is 7-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]heptanamide.

What is the SMILES notation for 7-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]heptanamide?

The canonical SMILES for 7-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]heptanamide is O=C1CCC(N2C(=O)c3cccc(NC(=O)CCCCCCN4CCN(c5ccc(Nc6ncc7ncc(=O)n(C8CCCC8)c7n6)cc5)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of 7-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]heptanamide?

The InChIKey is JNTVYQDGZFPURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N10O6/c52-33(45-30-11-7-10-29-36(30)40(57)51(39(29)56)32-17-18-34(53)46-38(32)55)12-3-1-2-6-19-48-20-22-49(23-21-48)27-15-13-26(14-16-27)44-41-43-24-31-37(47-41)50(35(54)25-42-31)28-8-4-5-9-28/h7,10-11,13-16,24-25,28,32H,1-6,8-9,12,17-23H2,(H,45,52)(H,43,44,47)(H,46,53,55).

What are the key properties of 7-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]heptanamide?

7-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]heptanamide has a molecular weight of 774.88 g/mol, XLogP of 4.16, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]heptanamide is sourced from PubChem (CID 170695287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).