3-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octyl]propanamide

C45H58ClN9O6 — CID 155410701

About 3-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octyl]propanamide

3-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octyl]propanamide (PubChem CID 155410701) has the molecular formula C45H58ClN9O6 and a molecular weight of 856.47 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octyl]propanamide.

Molecular Properties

• Compound Name: 3-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octyl]propanamide
• PubChem CID: 155410701
• Molecular Formula: C45H58ClN9O6
• Molecular Weight: 856.47 g/mol
• Exact Mass: 855.42
• IUPAC Name: 3-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octyl]propanamide
• SMILES: C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)C(CNCCC(=O)NCCCCCCCCNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c4ccc(Cl)cc4)CC3)c21
• InChI: InChI=1S/C45H58ClN9O6/c1-29-25-37(56)41-40(29)42(51-28-50-41)53-21-23-54(24-22-53)44(60)33(30-11-13-31(46)14-12-30)26-47-20-17-38(57)49-19-7-5-3-2-4-6-18-48-35-10-8-9-32-34(35)27-55(45(32)61)36-15-16-39(58)52-43(36)59/h8-14,28-29,33,36-37,47-48,56H,2-7,15-27H2,1H3,(H,49,57)(H,52,58,59)/t29-,33?,36?,37-/m1/s1
• InChIKey: YAIAJKIXDFSKCT-DGPLWHLWSA-N
• XLogP: 4.41
• TPSA: 189.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.47
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octyl]propanamide?

The IUPAC name of 3-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octyl]propanamide (CID 155410701) is 3-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octyl]propanamide.

What is the SMILES notation for 3-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octyl]propanamide?

The canonical SMILES for 3-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octyl]propanamide is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)C(CNCCC(=O)NCCCCCCCCNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c4ccc(Cl)cc4)CC3)c21.

What is the InChIKey of 3-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octyl]propanamide?

The InChIKey is YAIAJKIXDFSKCT-DGPLWHLWSA-N. The full InChI is InChI=1S/C45H58ClN9O6/c1-29-25-37(56)41-40(29)42(51-28-50-41)53-21-23-54(24-22-53)44(60)33(30-11-13-31(46)14-12-30)26-47-20-17-38(57)49-19-7-5-3-2-4-6-18-48-35-10-8-9-32-34(35)27-55(45(32)61)36-15-16-39(58)52-43(36)59/h8-14,28-29,33,36-37,47-48,56H,2-7,15-27H2,1H3,(H,49,57)(H,52,58,59)/t29-,33?,36?,37-/m1/s1.

What are the key properties of 3-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octyl]propanamide?

3-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octyl]propanamide has a molecular weight of 856.47 g/mol, XLogP of 4.41, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octyl]propanamide is sourced from PubChem (CID 155410701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).