2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxy-2-pyridinylidene)amino]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

C62H78N10O7 — CID 158368016

About 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxy-2-pyridinylidene)amino]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)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxy-2-pyridinylidene)amino]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 158368016) has the molecular formula C62H78N10O7 and a molecular weight of 1075.37 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxy-2-pyridinylidene)amino]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)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxy-2-pyridinylidene)amino]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: 158368016
• Molecular Formula: C62H78N10O7
• Molecular Weight: 1075.37 g/mol
• Exact Mass: 1074.61
• IUPAC Name: 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxy-2-pyridinylidene)amino]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](CCC/N=c2\ccccn2O)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCNc2ccccn2)c2ccc(OC)c(OC)c2)C3=O)CC1
• InChI: InChI=1S/C31H39N5O4.C31H39N5O3/c1-4-33-17-19-34(20-18-33)27-10-7-9-24-25(27)22-35(31(24)37)26(23-13-14-28(39-2)29(21-23)40-3)11-8-15-32-30-12-5-6-16-36(30)38;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/h5-7,9-10,12-14,16,21,26,38H,4,8,11,15,17-20,22H2,1-3H3;5-7,9-10,12-15,21,26H,4,8,11,16-20,22H2,1-3H3,(H,32,33)/b32-30+;/t2*26-/m11/s1
• InChIKey: PQFPHTQNONSFEF-IRWAPKSJSA-N
• XLogP: 8.79
• TPSA: 152.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.37
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxy-2-pyridinylidene)amino]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)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxy-2-pyridinylidene)amino]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 158368016) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxy-2-pyridinylidene)amino]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)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxy-2-pyridinylidene)amino]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)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxy-2-pyridinylidene)amino]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](CCC/N=c2\ccccn2O)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)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxy-2-pyridinylidene)amino]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 PQFPHTQNONSFEF-IRWAPKSJSA-N. The full InChI is InChI=1S/C31H39N5O4.C31H39N5O3/c1-4-33-17-19-34(20-18-33)27-10-7-9-24-25(27)22-35(31(24)37)26(23-13-14-28(39-2)29(21-23)40-3)11-8-15-32-30-12-5-6-16-36(30)38;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/h5-7,9-10,12-14,16,21,26,38H,4,8,11,15,17-20,22H2,1-3H3;5-7,9-10,12-15,21,26H,4,8,11,16-20,22H2,1-3H3,(H,32,33)/b32-30+;/t2*26-/m11/s1.

What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxy-2-pyridinylidene)amino]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)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxy-2-pyridinylidene)amino]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 1075.37 g/mol, XLogP of 8.79, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxy-2-pyridinylidene)amino]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 158368016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).