6-[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]amino]benzoyl]piperidin-4-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

C42H43ClN6O6 — CID 170513947

About 6-[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]amino]benzoyl]piperidin-4-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

6-[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]amino]benzoyl]piperidin-4-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (PubChem CID 170513947) has the molecular formula C42H43ClN6O6 and a molecular weight of 763.29 g/mol. Its IUPAC name is 6-[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]amino]benzoyl]piperidin-4-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 6-[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]amino]benzoyl]piperidin-4-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• PubChem CID: 170513947
• Molecular Formula: C42H43ClN6O6
• Molecular Weight: 763.29 g/mol
• Exact Mass: 762.29
• IUPAC Name: 6-[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]amino]benzoyl]piperidin-4-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(Nc3ccc(C(=O)N4CCC(N5Cc6cc7c(cc6C5)C(=O)N([C@H]5CCC(=O)NC5=O)C7=O)CC4)cc3)C2(C)C)cc1Cl
• InChI: InChI=1S/C42H43ClN6O6/c1-41(2)39(42(3,4)40(41)55-28-10-11-32(44-5)31(43)20-28)45-26-8-6-23(7-9-26)36(52)47-16-14-27(15-17-47)48-21-24-18-29-30(19-25(24)22-48)38(54)49(37(29)53)33-12-13-34(50)46-35(33)51/h6-11,18-20,27,33,39-40,45H,12-17,21-22H2,1-4H3,(H,46,50,51)/t33-,39?,40?/m0/s1
• InChIKey: ILEJDXTWVVNVFL-AOYODBLASA-N
• XLogP: 6.21
• TPSA: 132.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.29
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 6-[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]amino]benzoyl]piperidin-4-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The IUPAC name of 6-[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]amino]benzoyl]piperidin-4-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (CID 170513947) is 6-[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]amino]benzoyl]piperidin-4-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

What is the SMILES notation for 6-[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]amino]benzoyl]piperidin-4-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The canonical SMILES for 6-[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]amino]benzoyl]piperidin-4-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is [C-]#[N+]c1ccc(OC2C(C)(C)C(Nc3ccc(C(=O)N4CCC(N5Cc6cc7c(cc6C5)C(=O)N([C@H]5CCC(=O)NC5=O)C7=O)CC4)cc3)C2(C)C)cc1Cl.

What is the InChIKey of 6-[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]amino]benzoyl]piperidin-4-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The InChIKey is ILEJDXTWVVNVFL-AOYODBLASA-N. The full InChI is InChI=1S/C42H43ClN6O6/c1-41(2)39(42(3,4)40(41)55-28-10-11-32(44-5)31(43)20-28)45-26-8-6-23(7-9-26)36(52)47-16-14-27(15-17-47)48-21-24-18-29-30(19-25(24)22-48)38(54)49(37(29)53)33-12-13-34(50)46-35(33)51/h6-11,18-20,27,33,39-40,45H,12-17,21-22H2,1-4H3,(H,46,50,51)/t33-,39?,40?/m0/s1.

What are the key properties of 6-[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]amino]benzoyl]piperidin-4-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

6-[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]amino]benzoyl]piperidin-4-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione has a molecular weight of 763.29 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]amino]benzoyl]piperidin-4-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is sourced from PubChem (CID 170513947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).