trans-(1S,3S)-3-(3-chloro-4-cyanophenoxy)-N-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]cyclopentane-1-carboxamide

C42H44ClN7O6 — CID 163624166

About trans-(1S,3S)-3-(3-chloro-4-cyanophenoxy)-N-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]cyclopentane-1-carboxamide

trans-(1S,3S)-3-(3-chloro-4-cyanophenoxy)-N-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]cyclopentane-1-carboxamide (PubChem CID 163624166) has the molecular formula C42H44ClN7O6 and a molecular weight of 778.31 g/mol. Its IUPAC name is trans-(1S,3S)-3-(3-chloro-4-cyanophenoxy)-N-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-(3-chloro-4-cyanophenoxy)-N-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]cyclopentane-1-carboxamide
• PubChem CID: 163624166
• Molecular Formula: C42H44ClN7O6
• Molecular Weight: 778.31 g/mol
• Exact Mass: 777.30
• IUPAC Name: trans-(1S,3S)-3-(3-chloro-4-cyanophenoxy)-N-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]cyclopentane-1-carboxamide
• SMILES: N#Cc1ccc(O[C@H]2CC[C@H](C(=O)Nc3ccc(N4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)C2)cc1Cl
• InChI: InChI=1S/C42H44ClN7O6/c43-36-23-33(9-2-28(36)24-44)56-32-8-1-27(21-32)39(52)45-29-3-5-30(6-4-29)48-15-13-26(14-16-48)25-47-17-19-49(20-18-47)31-7-10-34-35(22-31)42(55)50(41(34)54)37-11-12-38(51)46-40(37)53/h2-7,9-10,22-23,26-27,32,37H,1,8,11-21,25H2,(H,45,52)(H,46,51,53)/t27-,32-,37?/m0/s1
• InChIKey: HQQUAEUHPMBRRX-YXBGZAQISA-N
• XLogP: 4.84
• TPSA: 155.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	778.31
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(3-chloro-4-cyanophenoxy)-N-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]cyclopentane-1-carboxamide?

The IUPAC name of trans-(1S,3S)-3-(3-chloro-4-cyanophenoxy)-N-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]cyclopentane-1-carboxamide (CID 163624166) is trans-(1S,3S)-3-(3-chloro-4-cyanophenoxy)-N-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]cyclopentane-1-carboxamide.

What is the SMILES notation for trans-(1S,3S)-3-(3-chloro-4-cyanophenoxy)-N-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]cyclopentane-1-carboxamide?

The canonical SMILES for trans-(1S,3S)-3-(3-chloro-4-cyanophenoxy)-N-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]cyclopentane-1-carboxamide is N#Cc1ccc(O[C@H]2CC[C@H](C(=O)Nc3ccc(N4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)C2)cc1Cl.

What is the InChIKey of trans-(1S,3S)-3-(3-chloro-4-cyanophenoxy)-N-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]cyclopentane-1-carboxamide?

The InChIKey is HQQUAEUHPMBRRX-YXBGZAQISA-N. The full InChI is InChI=1S/C42H44ClN7O6/c43-36-23-33(9-2-28(36)24-44)56-32-8-1-27(21-32)39(52)45-29-3-5-30(6-4-29)48-15-13-26(14-16-48)25-47-17-19-49(20-18-47)31-7-10-34-35(22-31)42(55)50(41(34)54)37-11-12-38(51)46-40(37)53/h2-7,9-10,22-23,26-27,32,37H,1,8,11-21,25H2,(H,45,52)(H,46,51,53)/t27-,32-,37?/m0/s1.

What are the key properties of trans-(1S,3S)-3-(3-chloro-4-cyanophenoxy)-N-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]cyclopentane-1-carboxamide?

trans-(1S,3S)-3-(3-chloro-4-cyanophenoxy)-N-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]cyclopentane-1-carboxamide has a molecular weight of 778.31 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-(3-chloro-4-cyanophenoxy)-N-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 163624166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).