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]piperidine-1-carbonyl]benzamide

C44H47ClN6O6 — CID 170513796

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]piperidine-1-carbonyl]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]piperidine-1-carbonyl]benzamide (PubChem CID 170513796) has the molecular formula C44H47ClN6O6 and a molecular weight of 791.35 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]piperidine-1-carbonyl]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]piperidine-1-carbonyl]benzamide
• PubChem CID: 170513796
• Molecular Formula: C44H47ClN6O6
• Molecular Weight: 791.35 g/mol
• Exact Mass: 790.32
• 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]piperidine-1-carbonyl]benzamide
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(C(=O)N4CCC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7)CC4)cc3)C2(C)C)cc1Cl
• InChI: InChI=1S/C44H47ClN6O6/c1-43(2)41(44(3,4)42(43)57-31-10-11-34(46-5)33(45)20-31)48-37(53)26-6-8-27(9-7-26)39(55)50-16-14-25(15-17-50)21-49-22-28-18-30-24-51(35-12-13-36(52)47-38(35)54)40(56)32(30)19-29(28)23-49/h6-11,18-20,25,35,41-42H,12-17,21-24H2,1-4H3,(H,48,53)(H,47,52,54)
• InChIKey: IYMKAPZCLZOMRH-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 132.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.35
LogP ≤ 5	6.13
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]piperidine-1-carbonyl]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]piperidine-1-carbonyl]benzamide (CID 170513796) 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]piperidine-1-carbonyl]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]piperidine-1-carbonyl]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]piperidine-1-carbonyl]benzamide is [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(C(=O)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]piperidine-1-carbonyl]benzamide?

The InChIKey is IYMKAPZCLZOMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47ClN6O6/c1-43(2)41(44(3,4)42(43)57-31-10-11-34(46-5)33(45)20-31)48-37(53)26-6-8-27(9-7-26)39(55)50-16-14-25(15-17-50)21-49-22-28-18-30-24-51(35-12-13-36(52)47-38(35)54)40(56)32(30)19-29(28)23-49/h6-11,18-20,25,35,41-42H,12-17,21-24H2,1-4H3,(H,48,53)(H,47,52,54).

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]piperidine-1-carbonyl]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]piperidine-1-carbonyl]benzamide has a molecular weight of 791.35 g/mol, XLogP of 6.13, 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]piperidine-1-carbonyl]benzamide is sourced from PubChem (CID 170513796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).