4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperidin-1-yl-3H-isoindol-1-one;4-phenoxybutanoic acid

C74H87N5O11 — CID 162115463

About 4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperidin-1-yl-3H-isoindol-1-one;4-phenoxybutanoic acid

4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperidin-1-yl-3H-isoindol-1-one;4-phenoxybutanoic acid (PubChem CID 162115463) has the molecular formula C74H87N5O11 and a molecular weight of 1222.53 g/mol. Its IUPAC name is 4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperidin-1-yl-3H-isoindol-1-one;4-phenoxybutanoic acid.

Molecular Properties

• Compound Name: 4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperidin-1-yl-3H-isoindol-1-one;4-phenoxybutanoic acid
• PubChem CID: 162115463
• Molecular Formula: C74H87N5O11
• Molecular Weight: 1222.53 g/mol
• Exact Mass: 1221.64
• IUPAC Name: 4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperidin-1-yl-3H-isoindol-1-one;4-phenoxybutanoic acid
• SMILES: COc1ccc([C@@H](CCCOc2ccccc2)N2Cc3c(cccc3N3CCCCC3)C2=O)cc1OC.COc1ccc([C@@H](CCCOc2ccccc2)N2Cc3c(cccc3N3CCN(C4CC4)CC3)C2=O)cc1OC.O=C(O)CCCOc1ccccc1
• InChI: InChI=1S/C33H39N3O4.C31H36N2O4.C10H12O3/c1-38-31-16-13-24(22-32(31)39-2)29(12-7-21-40-26-8-4-3-5-9-26)36-23-28-27(33(36)37)10-6-11-30(28)35-19-17-34(18-20-35)25-14-15-25;1-35-29-17-16-23(21-30(29)36-2)27(15-10-20-37-24-11-5-3-6-12-24)33-22-26-25(31(33)34)13-9-14-28(26)32-18-7-4-8-19-32;11-10(12)7-4-8-13-9-5-2-1-3-6-9/h3-6,8-11,13,16,22,25,29H,7,12,14-15,17-21,23H2,1-2H3;3,5-6,9,11-14,16-17,21,27H,4,7-8,10,15,18-20,22H2,1-2H3;1-3,5-6H,4,7-8H2,(H,11,12)/t29-;27-;/m11./s1
• InChIKey: ZGRYNMOEHMNFHP-UXQRNINQSA-N
• XLogP: 13.73
• TPSA: 152.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1222.53
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperidin-1-yl-3H-isoindol-1-one;4-phenoxybutanoic acid?

The IUPAC name of 4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperidin-1-yl-3H-isoindol-1-one;4-phenoxybutanoic acid (CID 162115463) is 4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperidin-1-yl-3H-isoindol-1-one;4-phenoxybutanoic acid.

What is the SMILES notation for 4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperidin-1-yl-3H-isoindol-1-one;4-phenoxybutanoic acid?

The canonical SMILES for 4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperidin-1-yl-3H-isoindol-1-one;4-phenoxybutanoic acid is COc1ccc([C@@H](CCCOc2ccccc2)N2Cc3c(cccc3N3CCCCC3)C2=O)cc1OC.COc1ccc([C@@H](CCCOc2ccccc2)N2Cc3c(cccc3N3CCN(C4CC4)CC3)C2=O)cc1OC.O=C(O)CCCOc1ccccc1.

What is the InChIKey of 4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperidin-1-yl-3H-isoindol-1-one;4-phenoxybutanoic acid?

The InChIKey is ZGRYNMOEHMNFHP-UXQRNINQSA-N. The full InChI is InChI=1S/C33H39N3O4.C31H36N2O4.C10H12O3/c1-38-31-16-13-24(22-32(31)39-2)29(12-7-21-40-26-8-4-3-5-9-26)36-23-28-27(33(36)37)10-6-11-30(28)35-19-17-34(18-20-35)25-14-15-25;1-35-29-17-16-23(21-30(29)36-2)27(15-10-20-37-24-11-5-3-6-12-24)33-22-26-25(31(33)34)13-9-14-28(26)32-18-7-4-8-19-32;11-10(12)7-4-8-13-9-5-2-1-3-6-9/h3-6,8-11,13,16,22,25,29H,7,12,14-15,17-21,23H2,1-2H3;3,5-6,9,11-14,16-17,21,27H,4,7-8,10,15,18-20,22H2,1-2H3;1-3,5-6H,4,7-8H2,(H,11,12)/t29-;27-;/m11./s1.

What are the key properties of 4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperidin-1-yl-3H-isoindol-1-one;4-phenoxybutanoic acid?

4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperidin-1-yl-3H-isoindol-1-one;4-phenoxybutanoic acid has a molecular weight of 1222.53 g/mol, XLogP of 13.73, 26 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperidin-1-yl-3H-isoindol-1-one;4-phenoxybutanoic acid is sourced from PubChem (CID 162115463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).