N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[6-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide

C45H50ClFN8O5 — CID 176841632

About N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[6-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide

N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[6-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 176841632) has the molecular formula C45H50ClFN8O5 and a molecular weight of 837.40 g/mol. Its IUPAC name is N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[6-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[6-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 176841632
• Molecular Formula: C45H50ClFN8O5
• Molecular Weight: 837.40 g/mol
• Exact Mass: 836.36
• IUPAC Name: N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[6-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CC6CC(C5)N6c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)nc3)C2(C)C)cc1Cl
• InChI: InChI=1S/C45H50ClFN8O5/c1-44(2)42(45(3,4)43(44)60-30-7-8-34(48-5)32(46)18-30)51-39(57)26-6-10-37(49-20-26)53-14-12-25(13-15-53)21-52-23-28-17-29(24-52)55(28)36-16-27-22-54(41(59)31(27)19-33(36)47)35-9-11-38(56)50-40(35)58/h6-8,10,16,18-20,25,28-29,35,42-43H,9,11-15,17,21-24H2,1-4H3,(H,51,57)(H,50,56,58)
• InChIKey: ZCDCHWQPRXNFBO-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 131.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.40
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-6-[4-[[6-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[6-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (CID 176841632) is N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[6-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[6-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[6-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide is [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CC6CC(C5)N6c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)nc3)C2(C)C)cc1Cl.

What is the InChIKey of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[6-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?

The InChIKey is ZCDCHWQPRXNFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50ClFN8O5/c1-44(2)42(45(3,4)43(44)60-30-7-8-34(48-5)32(46)18-30)51-39(57)26-6-10-37(49-20-26)53-14-12-25(13-15-53)21-52-23-28-17-29(24-52)55(28)36-16-27-22-54(41(59)31(27)19-33(36)47)35-9-11-38(56)50-40(35)58/h6-8,10,16,18-20,25,28-29,35,42-43H,9,11-15,17,21-24H2,1-4H3,(H,51,57)(H,50,56,58).

What are the key properties of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[6-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?

N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[6-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 837.40 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[6-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 176841632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).