(2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide

C₃₈H₄₀ClN₉O₆ — CID 156663195

About (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide

(2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide (PubChem CID 156663195) has the molecular formula C₃₈H₄₀ClN₉O₆ and a molecular weight of 754.25 g/mol. Its IUPAC name is (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide
• PubChem CID: 156663195
• Molecular Formula: C₃₈H₄₀ClN₉O₆
• Molecular Weight: 754.25 g/mol
• Exact Mass: 753.28
• IUPAC Name: (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide
• SMILES: [C-]#[N+]c1ccc(N2C[C@@H](C)N(C(=O)Nc3ccc(OCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)C[C@@H]2C)cc1Cl
• InChI: InChI=1S/C38H40ClN9O6/c1-23-22-47(24(2)21-46(23)27-6-8-31(40-3)30(39)19-27)38(53)42-25-4-11-34(41-20-25)54-17-16-44-12-14-45(15-13-44)26-5-7-28-29(18-26)37(52)48(36(28)51)32-9-10-33(49)43-35(32)50/h4-8,11,18-20,23-24,32H,9-10,12-17,21-22H2,1-2H3,(H,42,53)(H,43,49,50)/t23-,24+,32?/m0/s1
• InChIKey: WWWYSHDYTOENKP-RFISCHSESA-N
• XLogP: 4.02
• TPSA: 152.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.25
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide?

The IUPAC name of (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide (CID 156663195) is (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide.

What is the SMILES notation for (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide?

The canonical SMILES for (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide is [C-]#[N+]c1ccc(N2C[C@@H](C)N(C(=O)Nc3ccc(OCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)C[C@@H]2C)cc1Cl.

What is the InChIKey of (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide?

The InChIKey is WWWYSHDYTOENKP-RFISCHSESA-N. The full InChI is InChI=1S/C38H40ClN9O6/c1-23-22-47(24(2)21-46(23)27-6-8-31(40-3)30(39)19-27)38(53)42-25-4-11-34(41-20-25)54-17-16-44-12-14-45(15-13-44)26-5-7-28-29(18-26)37(52)48(36(28)51)32-9-10-33(49)43-35(32)50/h4-8,11,18-20,23-24,32H,9-10,12-17,21-22H2,1-2H3,(H,42,53)(H,43,49,50)/t23-,24+,32?/m0/s1.

What are the key properties of (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide?

(2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide has a molecular weight of 754.25 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-4-(3-chloro-4-isocyanophenyl)-N-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 156663195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156663195 — identifiers, structure, computed properties (public domain)

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