2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C100H125F2N13O9 — CID 157266066

About 2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 157266066) has the molecular formula C100H125F2N13O9 and a molecular weight of 1691.18 g/mol. Its IUPAC name is 2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
• PubChem CID: 157266066
• Molecular Formula: C100H125F2N13O9
• Molecular Weight: 1691.18 g/mol
• Exact Mass: 1689.97
• IUPAC Name: 2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
• SMILES: CCN1CCN(c2cccc3c2CN([C@H](CCCN(Cc2ccc(F)cc2)C2CC2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCNCc2ccc(F)cc2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCNc2ccccn2)c2ccc(OC)c(OC)c2)C3=O)CC1
• InChI: InChI=1S/C36H45FN4O3.C33H41FN4O3.C31H39N5O3/c1-4-38-19-21-39(22-20-38)33-8-5-7-30-31(33)25-41(36(30)42)32(27-12-17-34(43-2)35(23-27)44-3)9-6-18-40(29-15-16-29)24-26-10-13-28(37)14-11-26;1-4-36-17-19-37(20-18-36)30-8-5-7-27-28(30)23-38(33(27)39)29(25-12-15-31(40-2)32(21-25)41-3)9-6-16-35-22-24-10-13-26(34)14-11-24;1-4-34-17-19-35(20-18-34)27-10-7-9-24-25(27)22-36(31(24)37)26(11-8-16-33-30-12-5-6-15-32-30)23-13-14-28(38-2)29(21-23)39-3/h5,7-8,10-14,17,23,29,32H,4,6,9,15-16,18-22,24-25H2,1-3H3;5,7-8,10-15,21,29,35H,4,6,9,16-20,22-23H2,1-3H3;5-7,9-10,12-15,21,26H,4,8,11,16-20,22H2,1-3H3,(H,32,33)/t32-;29-;26-/m111/s1
• InChIKey: AXZWVUQKIKAGEZ-FFFFGCPESA-N
• XLogP: 16.21
• TPSA: 175.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 36
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1691.18
LogP ≤ 5	16.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

The IUPAC name of 2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 157266066) is 2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

The canonical SMILES for 2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN([C@H](CCCN(Cc2ccc(F)cc2)C2CC2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCNCc2ccc(F)cc2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCNc2ccccn2)c2ccc(OC)c(OC)c2)C3=O)CC1.

What is the InChIKey of 2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

The InChIKey is AXZWVUQKIKAGEZ-FFFFGCPESA-N. The full InChI is InChI=1S/C36H45FN4O3.C33H41FN4O3.C31H39N5O3/c1-4-38-19-21-39(22-20-38)33-8-5-7-30-31(33)25-41(36(30)42)32(27-12-17-34(43-2)35(23-27)44-3)9-6-18-40(29-15-16-29)24-26-10-13-28(37)14-11-26;1-4-36-17-19-37(20-18-36)30-8-5-7-27-28(30)23-38(33(27)39)29(25-12-15-31(40-2)32(21-25)41-3)9-6-16-35-22-24-10-13-26(34)14-11-24;1-4-34-17-19-35(20-18-34)27-10-7-9-24-25(27)22-36(31(24)37)26(11-8-16-33-30-12-5-6-15-32-30)23-13-14-28(38-2)29(21-23)39-3/h5,7-8,10-14,17,23,29,32H,4,6,9,15-16,18-22,24-25H2,1-3H3;5,7-8,10-15,21,29,35H,4,6,9,16-20,22-23H2,1-3H3;5-7,9-10,12-15,21,26H,4,8,11,16-20,22H2,1-3H3,(H,32,33)/t32-;29-;26-/m111/s1.

What are the key properties of 2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 1691.18 g/mol, XLogP of 16.21, 36 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 157266066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).