N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-azaspiro[3.4]octan-2-yl]ethynyl]benzamide

C44H42ClN5O6 — CID 170049701

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-azaspiro[3.4]octan-2-yl]ethynyl]benzamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-azaspiro[3.4]octan-2-yl]ethynyl]benzamide (PubChem CID 170049701) has the molecular formula C44H42ClN5O6 and a molecular weight of 772.30 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-azaspiro[3.4]octan-2-yl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-azaspiro[3.4]octan-2-yl]ethynyl]benzamide
• PubChem CID: 170049701
• Molecular Formula: C44H42ClN5O6
• Molecular Weight: 772.30 g/mol
• Exact Mass: 771.28
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-azaspiro[3.4]octan-2-yl]ethynyl]benzamide
• SMILES: CC1(C)C(NC(=O)c2ccc(C#CC3CC4(CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)C3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C44H42ClN5O6/c1-42(2)40(43(3,4)41(42)56-30-13-11-28(23-46)33(45)20-30)48-36(52)27-9-7-25(8-10-27)5-6-26-21-44(22-26)17-18-49(24-44)29-12-14-31-32(19-29)39(55)50(38(31)54)34-15-16-35(51)47-37(34)53/h7-14,19-20,26,34,40-41H,15-18,21-22,24H2,1-4H3,(H,48,52)(H,47,51,53)
• InChIKey: FAHRIFMXNJJLFI-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 148.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.30
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-azaspiro[3.4]octan-2-yl]ethynyl]benzamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-azaspiro[3.4]octan-2-yl]ethynyl]benzamide (CID 170049701) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-azaspiro[3.4]octan-2-yl]ethynyl]benzamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-azaspiro[3.4]octan-2-yl]ethynyl]benzamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-azaspiro[3.4]octan-2-yl]ethynyl]benzamide is CC1(C)C(NC(=O)c2ccc(C#CC3CC4(CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)C3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-azaspiro[3.4]octan-2-yl]ethynyl]benzamide?

The InChIKey is FAHRIFMXNJJLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42ClN5O6/c1-42(2)40(43(3,4)41(42)56-30-13-11-28(23-46)33(45)20-30)48-36(52)27-9-7-25(8-10-27)5-6-26-21-44(22-26)17-18-49(24-44)29-12-14-31-32(19-29)39(55)50(38(31)54)34-15-16-35(51)47-37(34)53/h7-14,19-20,26,34,40-41H,15-18,21-22,24H2,1-4H3,(H,48,52)(H,47,51,53).

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-azaspiro[3.4]octan-2-yl]ethynyl]benzamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-azaspiro[3.4]octan-2-yl]ethynyl]benzamide has a molecular weight of 772.30 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-6-azaspiro[3.4]octan-2-yl]ethynyl]benzamide is sourced from PubChem (CID 170049701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).