8-[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]-8-oxooctanamide

C42H46N10O7 — CID 170695285

About 8-[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]-8-oxooctanamide

8-[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]-8-oxooctanamide (PubChem CID 170695285) has the molecular formula C42H46N10O7 and a molecular weight of 802.89 g/mol. Its IUPAC name is 8-[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]-8-oxooctanamide.

Molecular Properties

• Compound Name: 8-[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]-8-oxooctanamide
• PubChem CID: 170695285
• Molecular Formula: C42H46N10O7
• Molecular Weight: 802.89 g/mol
• Exact Mass: 802.36
• IUPAC Name: 8-[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]-8-oxooctanamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(NC(=O)CCCCCCC(=O)N4CCN(c5ccc(Nc6ncc7ncc(=O)n(C8CCCC8)c7n6)cc5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C42H46N10O7/c53-33(46-30-11-7-10-29-37(30)41(59)52(40(29)58)32-18-19-34(54)47-39(32)57)12-3-1-2-4-13-35(55)50-22-20-49(21-23-50)27-16-14-26(15-17-27)45-42-44-24-31-38(48-42)51(36(56)25-43-31)28-8-5-6-9-28/h7,10-11,14-17,24-25,28,32H,1-6,8-9,12-13,18-23H2,(H,46,53)(H,44,45,48)(H,47,54,57)
• InChIKey: RMMAOICBFXEKSR-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 208.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.89
LogP ≤ 5	4.07
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 8-[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]-8-oxooctanamide?

The IUPAC name of 8-[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]-8-oxooctanamide (CID 170695285) is 8-[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]-8-oxooctanamide.

What is the SMILES notation for 8-[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]-8-oxooctanamide?

The canonical SMILES for 8-[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]-8-oxooctanamide is O=C1CCC(N2C(=O)c3cccc(NC(=O)CCCCCCC(=O)N4CCN(c5ccc(Nc6ncc7ncc(=O)n(C8CCCC8)c7n6)cc5)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of 8-[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]-8-oxooctanamide?

The InChIKey is RMMAOICBFXEKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N10O7/c53-33(46-30-11-7-10-29-37(30)41(59)52(40(29)58)32-18-19-34(54)47-39(32)57)12-3-1-2-4-13-35(55)50-22-20-49(21-23-50)27-16-14-26(15-17-27)45-42-44-24-31-38(48-42)51(36(56)25-43-31)28-8-5-6-9-28/h7,10-11,14-17,24-25,28,32H,1-6,8-9,12-13,18-23H2,(H,46,53)(H,44,45,48)(H,47,54,57).

What are the key properties of 8-[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]-8-oxooctanamide?

8-[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]-8-oxooctanamide has a molecular weight of 802.89 g/mol, XLogP of 4.07, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[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]-8-oxooctanamide is sourced from PubChem (CID 170695285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).