N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[(2R)-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 155278011

IUPACN-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[(2R)-2-[(dimethylamino)methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
SMILESCN(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
InChIInChI=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?/m1/s1
InChIKeyHGKBULJIXIUIDI-VYMQSZFHSA-N
MW912.08 g/mol
LogP5.23
Rot. Bonds11

About N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[(2R)-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-[[(2R)-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 155278011) 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-[[(2R)-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 NameN-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[(2R)-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 CID155278011
Molecular FormulaC51H58FN9O6
Molecular Weight912.08 g/mol
Exact Mass911.45
IUPAC NameN-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[(2R)-2-[(dimethylamino)methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
SMILESCN(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
InChIInChI=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?/m1/s1
InChIKeyHGKBULJIXIUIDI-VYMQSZFHSA-N
XLogP5.23
TPSA171.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.08
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[(2R)-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-[[(2R)-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 155278011) is N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[(2R)-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-[[(2R)-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-[[(2R)-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-[[(2R)-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-VYMQSZFHSA-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?/m1/s1.
What are the key properties of N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[(2R)-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-[[(2R)-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-[[(2R)-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 155278011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).