N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[(2S)-2-[(dimethylamino)methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide

C51H58FN9O6 — CID 155278077

About N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[(2S)-2-[(dimethylamino)methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide

N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[(2S)-2-[(dimethylamino)methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide (PubChem CID 155278077) has the molecular formula C51H58FN9O6 and a molecular weight of 912.08 g/mol. Its IUPAC name is N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[(2S)-2-[(dimethylamino)methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[(2S)-2-[(dimethylamino)methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
• PubChem CID: 155278077
• Molecular Formula: C51H58FN9O6
• Molecular Weight: 912.08 g/mol
• Exact Mass: 911.45
• IUPAC Name: N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[(2S)-2-[(dimethylamino)methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
• SMILES: CN(C)C[C@H]1CN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1CC1CCN(c2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c5ncccc45)C3(C)C)cc2F)CC1
• InChI: InChI=1S/C51H58FN9O6/c1-50(2)48(51(3,4)49(50)67-41-15-10-32(26-53)43-36(41)8-7-19-54-43)56-44(63)31-9-13-39(38(52)24-31)58-20-17-30(18-21-58)27-59-22-23-60(29-34(59)28-57(5)6)33-11-12-35-37(25-33)47(66)61(46(35)65)40-14-16-42(62)55-45(40)64/h7-13,15,19,24-25,30,34,40,48-49H,14,16-18,20-23,27-29H2,1-6H3,(H,56,63)(H,55,62,64)/t34-,40?,48?,49?/m0/s1
• InChIKey: HGKBULJIXIUIDI-RLPRITPRSA-N
• XLogP: 5.23
• TPSA: 171.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.08
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[(2S)-2-[(dimethylamino)methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide?

The IUPAC name of N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[(2S)-2-[(dimethylamino)methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide (CID 155278077) is N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[(2S)-2-[(dimethylamino)methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide.

What is the SMILES notation for N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[(2S)-2-[(dimethylamino)methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide?

The canonical SMILES for N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[(2S)-2-[(dimethylamino)methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide is CN(C)C[C@H]1CN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1CC1CCN(c2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c5ncccc45)C3(C)C)cc2F)CC1.

What is the InChIKey of N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[(2S)-2-[(dimethylamino)methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide?

The InChIKey is HGKBULJIXIUIDI-RLPRITPRSA-N. The full InChI is InChI=1S/C51H58FN9O6/c1-50(2)48(51(3,4)49(50)67-41-15-10-32(26-53)43-36(41)8-7-19-54-43)56-44(63)31-9-13-39(38(52)24-31)58-20-17-30(18-21-58)27-59-22-23-60(29-34(59)28-57(5)6)33-11-12-35-37(25-33)47(66)61(46(35)65)40-14-16-42(62)55-45(40)64/h7-13,15,19,24-25,30,34,40,48-49H,14,16-18,20-23,27-29H2,1-6H3,(H,56,63)(H,55,62,64)/t34-,40?,48?,49?/m0/s1.

What are the key properties of N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[(2S)-2-[(dimethylamino)methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide?

N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[(2S)-2-[(dimethylamino)methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide has a molecular weight of 912.08 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[(2S)-2-[(dimethylamino)methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide is sourced from PubChem (CID 155278077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).