4-[[(Z)-3-amino-2-[(1-cyclohexylpiperidin-4-yl)iminomethyl]prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C28H36N6O4 — CID 155764616

About 4-[[(Z)-3-amino-2-[(1-cyclohexylpiperidin-4-yl)iminomethyl]prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[(Z)-3-amino-2-[(1-cyclohexylpiperidin-4-yl)iminomethyl]prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 155764616) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is 4-[[(Z)-3-amino-2-[(1-cyclohexylpiperidin-4-yl)iminomethyl]prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[(Z)-3-amino-2-[(1-cyclohexylpiperidin-4-yl)iminomethyl]prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 155764616
• Molecular Formula: C28H36N6O4
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.28
• IUPAC Name: 4-[[(Z)-3-amino-2-[(1-cyclohexylpiperidin-4-yl)iminomethyl]prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: N/C=C(\C=N\C1CCN(C2CCCCC2)CC1)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C28H36N6O4/c29-15-18(16-30-19-11-13-33(14-12-19)20-5-2-1-3-6-20)17-31-22-8-4-7-21-25(22)28(38)34(27(21)37)23-9-10-24(35)32-26(23)36/h4,7-8,15-16,19-20,23,31H,1-3,5-6,9-14,17,29H2,(H,32,35,36)/b18-15+,30-16+
• InChIKey: LQNWQURRPAWKCS-XTCQGECQSA-N
• XLogP: 2.21
• TPSA: 137.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-amino-2-[(1-cyclohexylpiperidin-4-yl)iminomethyl]prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[(Z)-3-amino-2-[(1-cyclohexylpiperidin-4-yl)iminomethyl]prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 155764616) is 4-[[(Z)-3-amino-2-[(1-cyclohexylpiperidin-4-yl)iminomethyl]prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[(Z)-3-amino-2-[(1-cyclohexylpiperidin-4-yl)iminomethyl]prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[(Z)-3-amino-2-[(1-cyclohexylpiperidin-4-yl)iminomethyl]prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is N/C=C(\C=N\C1CCN(C2CCCCC2)CC1)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 4-[[(Z)-3-amino-2-[(1-cyclohexylpiperidin-4-yl)iminomethyl]prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is LQNWQURRPAWKCS-XTCQGECQSA-N. The full InChI is InChI=1S/C28H36N6O4/c29-15-18(16-30-19-11-13-33(14-12-19)20-5-2-1-3-6-20)17-31-22-8-4-7-21-25(22)28(38)34(27(21)37)23-9-10-24(35)32-26(23)36/h4,7-8,15-16,19-20,23,31H,1-3,5-6,9-14,17,29H2,(H,32,35,36)/b18-15+,30-16+.

What are the key properties of 4-[[(Z)-3-amino-2-[(1-cyclohexylpiperidin-4-yl)iminomethyl]prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[[(Z)-3-amino-2-[(1-cyclohexylpiperidin-4-yl)iminomethyl]prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 520.63 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(Z)-3-amino-2-[(1-cyclohexylpiperidin-4-yl)iminomethyl]prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 155764616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).