N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide

C43H47ClN6O5 — CID 170513896

About N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide

N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide (PubChem CID 170513896) has the molecular formula C43H47ClN6O5 and a molecular weight of 763.34 g/mol. Its IUPAC name is N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide
• PubChem CID: 170513896
• Molecular Formula: C43H47ClN6O5
• Molecular Weight: 763.34 g/mol
• Exact Mass: 762.33
• IUPAC Name: N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7)CC4)cc3)C2(C)C)cc1Cl
• InChI: InChI=1S/C43H47ClN6O5/c1-42(2)40(43(3,4)41(42)55-31-10-11-34(45-5)33(44)20-31)47-37(52)26-6-8-30(9-7-26)49-16-14-25(15-17-49)21-48-22-27-18-29-24-50(35-12-13-36(51)46-38(35)53)39(54)32(29)19-28(27)23-48/h6-11,18-20,25,35,40-41H,12-17,21-24H2,1-4H3,(H,47,52)(H,46,51,53)
• InChIKey: YOFUQYWWRWUYCZ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 115.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.34
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide?

The IUPAC name of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide (CID 170513896) is N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide.

What is the SMILES notation for N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide?

The canonical SMILES for N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide is [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7)CC4)cc3)C2(C)C)cc1Cl.

What is the InChIKey of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide?

The InChIKey is YOFUQYWWRWUYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47ClN6O5/c1-42(2)40(43(3,4)41(42)55-31-10-11-34(45-5)33(44)20-31)47-37(52)26-6-8-30(9-7-26)49-16-14-25(15-17-49)21-48-22-27-18-29-24-50(35-12-13-36(51)46-38(35)53)39(54)32(29)19-28(27)23-48/h6-11,18-20,25,35,40-41H,12-17,21-24H2,1-4H3,(H,47,52)(H,46,51,53).

What are the key properties of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide?

N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide has a molecular weight of 763.34 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 170513896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).