N-[7-(3-chloro-4-cyanophenoxy)spiro[3.5]nonan-2-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide

C44H45ClN6O6 — CID 170390776

About N-[7-(3-chloro-4-cyanophenoxy)spiro[3.5]nonan-2-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide

N-[7-(3-chloro-4-cyanophenoxy)spiro[3.5]nonan-2-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide (PubChem CID 170390776) has the molecular formula C44H45ClN6O6 and a molecular weight of 789.33 g/mol. Its IUPAC name is N-[7-(3-chloro-4-cyanophenoxy)spiro[3.5]nonan-2-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[7-(3-chloro-4-cyanophenoxy)spiro[3.5]nonan-2-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide
• PubChem CID: 170390776
• Molecular Formula: C44H45ClN6O6
• Molecular Weight: 789.33 g/mol
• Exact Mass: 788.31
• IUPAC Name: N-[7-(3-chloro-4-cyanophenoxy)spiro[3.5]nonan-2-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide
• SMILES: N#Cc1ccc(OC2CCC3(CC2)CC(NC(=O)c2ccc(N4CCC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)cc2)C3)cc1Cl
• InChI: InChI=1S/C44H45ClN6O6/c45-37-19-34(6-3-28(37)22-46)57-33-9-13-44(14-10-33)20-31(21-44)47-40(53)27-1-4-32(5-2-27)50-15-11-26(12-16-50)23-49-24-29-17-35-36(18-30(29)25-49)43(56)51(42(35)55)38-7-8-39(52)48-41(38)54/h1-6,17-19,26,31,33,38H,7-16,20-21,23-25H2,(H,47,53)(H,48,52,54)
• InChIKey: BWIXNVNIFFJNHK-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 152.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.33
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-(3-chloro-4-cyanophenoxy)spiro[3.5]nonan-2-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide?

The IUPAC name of N-[7-(3-chloro-4-cyanophenoxy)spiro[3.5]nonan-2-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide (CID 170390776) is N-[7-(3-chloro-4-cyanophenoxy)spiro[3.5]nonan-2-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide.

What is the SMILES notation for N-[7-(3-chloro-4-cyanophenoxy)spiro[3.5]nonan-2-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide?

The canonical SMILES for N-[7-(3-chloro-4-cyanophenoxy)spiro[3.5]nonan-2-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide is N#Cc1ccc(OC2CCC3(CC2)CC(NC(=O)c2ccc(N4CCC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)cc2)C3)cc1Cl.

What is the InChIKey of N-[7-(3-chloro-4-cyanophenoxy)spiro[3.5]nonan-2-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide?

The InChIKey is BWIXNVNIFFJNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45ClN6O6/c45-37-19-34(6-3-28(37)22-46)57-33-9-13-44(14-10-33)20-31(21-44)47-40(53)27-1-4-32(5-2-27)50-15-11-26(12-16-50)23-49-24-29-17-35-36(18-30(29)25-49)43(56)51(42(35)55)38-7-8-39(52)48-41(38)54/h1-6,17-19,26,31,33,38H,7-16,20-21,23-25H2,(H,47,53)(H,48,52,54).

What are the key properties of N-[7-(3-chloro-4-cyanophenoxy)spiro[3.5]nonan-2-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide?

N-[7-(3-chloro-4-cyanophenoxy)spiro[3.5]nonan-2-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide has a molecular weight of 789.33 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(3-chloro-4-cyanophenoxy)spiro[3.5]nonan-2-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 170390776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).