N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1-hydroxyisoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide

C35H43FN4O4 — CID 90912954

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

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1-hydroxyisoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 90912954) 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-[4-(4-ethylpiperazin-1-yl)-1-hydroxyisoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1-hydroxyisoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide
• PubChem CID: 90912954
• Molecular Formula: C35H43FN4O4
• Molecular Weight: 602.75 g/mol
• Exact Mass: 602.33
• IUPAC Name: N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1-hydroxyisoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide
• SMILES: CCN1CCN(c2cccc3c(O)n([C@H](CCCN(Cc4ccc(F)cc4)C(C)=O)c4ccc(OC)c(OC)c4)cc23)CC1
• InChI: 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/h6,8-9,11-16,22,24,31,42H,5,7,10,17-21,23H2,1-4H3/t31-/m1/s1
• InChIKey: YIPDAWRNMKGARX-WJOKGBTCSA-N
• XLogP: 6.06
• TPSA: 70.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.75
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1-hydroxyisoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide?

The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1-hydroxyisoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 90912954) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1-hydroxyisoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide.

What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1-hydroxyisoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide?

The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1-hydroxyisoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide is CCN1CCN(c2cccc3c(O)n([C@H](CCCN(Cc4ccc(F)cc4)C(C)=O)c4ccc(OC)c(OC)c4)cc23)CC1.

What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1-hydroxyisoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide?

The InChIKey is YIPDAWRNMKGARX-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/h6,8-9,11-16,22,24,31,42H,5,7,10,17-21,23H2,1-4H3/t31-/m1/s1.

What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1-hydroxyisoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide?

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1-hydroxyisoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 602.75 g/mol, XLogP of 6.06, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1-hydroxyisoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 90912954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).