N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide

C35H43FN4O4 — CID 25126759

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCN(Cc2ccc(F)cc2)C(C)=O)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C35H43FN4O4/c1-5-37-18-20-38(21-19-37)32-9-6-8-29-30(32)24-40(35(29)42)31(27-13-16-33(43-3)34(22-27)44-4)10-7-17-39(25(2)41)23-26-11-14-28(36)15-12-26/h6,8-9,11-16,22,31H,5,7,10,17-21,23-24H2,1-4H3/t31-/m1/s1
InChIKeyTWFXKAPRHIJOAB-WJOKGBTCSA-N
MW602.75 g/mol
LogP5.51
Rot. Bonds12

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 25126759) has the molecular formula C35H43FN4O4 and a molecular weight of 602.75 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID25126759
Molecular FormulaC35H43FN4O4
Molecular Weight602.75 g/mol
Exact Mass602.33
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCN(Cc2ccc(F)cc2)C(C)=O)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C35H43FN4O4/c1-5-37-18-20-38(21-19-37)32-9-6-8-29-30(32)24-40(35(29)42)31(27-13-16-33(43-3)34(22-27)44-4)10-7-17-39(25(2)41)23-26-11-14-28(36)15-12-26/h6,8-9,11-16,22,31H,5,7,10,17-21,23-24H2,1-4H3/t31-/m1/s1
InChIKeyTWFXKAPRHIJOAB-WJOKGBTCSA-N
XLogP5.51
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.75
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 25126759) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide is CCN1CCN(c2cccc3c2CN([C@H](CCCN(Cc2ccc(F)cc2)C(C)=O)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is TWFXKAPRHIJOAB-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H43FN4O4/c1-5-37-18-20-38(21-19-37)32-9-6-8-29-30(32)24-40(35(29)42)31(27-13-16-33(43-3)34(22-27)44-4)10-7-17-39(25(2)41)23-26-11-14-28(36)15-12-26/h6,8-9,11-16,22,31H,5,7,10,17-21,23-24H2,1-4H3/t31-/m1/s1.
What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 602.75 g/mol, XLogP of 5.51, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 25126759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).