N-[(1R,3S,4R)-4-(5-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxy-3-methylcyclohexyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidin-1-yl]benzamide

C41H43ClN6O6 — CID 166847210

About N-[(1R,3S,4R)-4-(5-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxy-3-methylcyclohexyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidin-1-yl]benzamide

N-[(1R,3S,4R)-4-(5-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxy-3-methylcyclohexyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidin-1-yl]benzamide (PubChem CID 166847210) has the molecular formula C41H43ClN6O6 and a molecular weight of 751.28 g/mol. Its IUPAC name is N-[(1R,3S,4R)-4-(5-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxy-3-methylcyclohexyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1R,3S,4R)-4-(5-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxy-3-methylcyclohexyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidin-1-yl]benzamide
• PubChem CID: 166847210
• Molecular Formula: C41H43ClN6O6
• Molecular Weight: 751.28 g/mol
• Exact Mass: 750.29
• IUPAC Name: N-[(1R,3S,4R)-4-(5-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxy-3-methylcyclohexyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidin-1-yl]benzamide
• SMILES: C[C@H]1C[C@H](NC(=O)c2ccc(N3CCC(N4Cc5cc6c(cc5C4)C(=O)N(C4CCC(=O)NC4=O)C6=O)CC3)cc2)CC[C@H]1OC1=CC=C(C#N)C(Cl)C1
• InChI: InChI=1S/C41H43ClN6O6/c1-23-16-28(5-10-36(23)54-31-8-4-25(20-43)34(42)19-31)44-38(50)24-2-6-29(7-3-24)46-14-12-30(13-15-46)47-21-26-17-32-33(18-27(26)22-47)41(53)48(40(32)52)35-9-11-37(49)45-39(35)51/h2-4,6-8,17-18,23,28,30,34-36H,5,9-16,19,21-22H2,1H3,(H,44,50)(H,45,49,51)/t23-,28+,34?,35?,36+/m0/s1
• InChIKey: CSOOJMCXZZYISM-HMZPLVFGSA-N
• XLogP: 4.72
• TPSA: 152.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	751.28
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S,4R)-4-(5-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxy-3-methylcyclohexyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidin-1-yl]benzamide?

The IUPAC name of N-[(1R,3S,4R)-4-(5-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxy-3-methylcyclohexyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidin-1-yl]benzamide (CID 166847210) is N-[(1R,3S,4R)-4-(5-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxy-3-methylcyclohexyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidin-1-yl]benzamide.

What is the SMILES notation for N-[(1R,3S,4R)-4-(5-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxy-3-methylcyclohexyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidin-1-yl]benzamide?

The canonical SMILES for N-[(1R,3S,4R)-4-(5-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxy-3-methylcyclohexyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidin-1-yl]benzamide is C[C@H]1C[C@H](NC(=O)c2ccc(N3CCC(N4Cc5cc6c(cc5C4)C(=O)N(C4CCC(=O)NC4=O)C6=O)CC3)cc2)CC[C@H]1OC1=CC=C(C#N)C(Cl)C1.

What is the InChIKey of N-[(1R,3S,4R)-4-(5-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxy-3-methylcyclohexyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidin-1-yl]benzamide?

The InChIKey is CSOOJMCXZZYISM-HMZPLVFGSA-N. The full InChI is InChI=1S/C41H43ClN6O6/c1-23-16-28(5-10-36(23)54-31-8-4-25(20-43)34(42)19-31)44-38(50)24-2-6-29(7-3-24)46-14-12-30(13-15-46)47-21-26-17-32-33(18-27(26)22-47)41(53)48(40(32)52)35-9-11-37(49)45-39(35)51/h2-4,6-8,17-18,23,28,30,34-36H,5,9-16,19,21-22H2,1H3,(H,44,50)(H,45,49,51)/t23-,28+,34?,35?,36+/m0/s1.

What are the key properties of N-[(1R,3S,4R)-4-(5-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxy-3-methylcyclohexyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidin-1-yl]benzamide?

N-[(1R,3S,4R)-4-(5-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxy-3-methylcyclohexyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidin-1-yl]benzamide has a molecular weight of 751.28 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S,4R)-4-(5-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxy-3-methylcyclohexyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidin-1-yl]benzamide is sourced from PubChem (CID 166847210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).