2-[(1R)-1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-phenylmethoxybutanoic acid

C37H49N3O7 — CID 161285118

About 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-phenylmethoxybutanoic acid

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-phenylmethoxybutanoic acid (PubChem CID 161285118) has the molecular formula C37H49N3O7 and a molecular weight of 647.81 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-phenylmethoxybutanoic acid.

Molecular Properties

• Compound Name: 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-phenylmethoxybutanoic acid
• PubChem CID: 161285118
• Molecular Formula: C37H49N3O7
• Molecular Weight: 647.81 g/mol
• Exact Mass: 647.36
• IUPAC Name: 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-phenylmethoxybutanoic acid
• SMILES: CCN1CCN(c2cccc3c2CN([C@H](CCCO)c2ccc(OC)c(OC)c2)C3=O)CC1.O=C(O)CCCOCc1ccccc1
• InChI: InChI=1S/C26H35N3O4.C11H14O3/c1-4-27-12-14-28(15-13-27)23-8-5-7-20-21(23)18-29(26(20)31)22(9-6-16-30)19-10-11-24(32-2)25(17-19)33-3;12-11(13)7-4-8-14-9-10-5-2-1-3-6-10/h5,7-8,10-11,17,22,30H,4,6,9,12-16,18H2,1-3H3;1-3,5-6H,4,7-9H2,(H,12,13)/t22-;/m1./s1
• InChIKey: VFPMCNJLVVNIGU-VZYDHVRKSA-N
• XLogP: 5.38
• TPSA: 112.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.81
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-phenylmethoxybutanoic acid?

The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-phenylmethoxybutanoic acid (CID 161285118) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-phenylmethoxybutanoic acid.

What is the SMILES notation for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-phenylmethoxybutanoic acid?

The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-phenylmethoxybutanoic acid is CCN1CCN(c2cccc3c2CN([C@H](CCCO)c2ccc(OC)c(OC)c2)C3=O)CC1.O=C(O)CCCOCc1ccccc1.

What is the InChIKey of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-phenylmethoxybutanoic acid?

The InChIKey is VFPMCNJLVVNIGU-VZYDHVRKSA-N. The full InChI is InChI=1S/C26H35N3O4.C11H14O3/c1-4-27-12-14-28(15-13-27)23-8-5-7-20-21(23)18-29(26(20)31)22(9-6-16-30)19-10-11-24(32-2)25(17-19)33-3;12-11(13)7-4-8-14-9-10-5-2-1-3-6-10/h5,7-8,10-11,17,22,30H,4,6,9,12-16,18H2,1-3H3;1-3,5-6H,4,7-9H2,(H,12,13)/t22-;/m1./s1.

What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-phenylmethoxybutanoic acid?

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-phenylmethoxybutanoic acid has a molecular weight of 647.81 g/mol, XLogP of 5.38, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-phenylmethoxybutanoic acid is sourced from PubChem (CID 161285118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).