3-[6-[(1S,2S)-2-[[5-[4-[6-(bromomethyl)-2-pyridinyl]butyl]-6-methyl-2-pyridinyl]methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C36H42BrN5O4 — CID 146300509

About 3-[6-[(1S,2S)-2-[[5-[4-[6-(bromomethyl)-2-pyridinyl]butyl]-6-methyl-2-pyridinyl]methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(1S,2S)-2-[[5-[4-[6-(bromomethyl)-2-pyridinyl]butyl]-6-methyl-2-pyridinyl]methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146300509) has the molecular formula C36H42BrN5O4 and a molecular weight of 688.67 g/mol. Its IUPAC name is 3-[6-[(1S,2S)-2-[[5-[4-[6-(bromomethyl)-2-pyridinyl]butyl]-6-methyl-2-pyridinyl]methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(1S,2S)-2-[[5-[4-[6-(bromomethyl)-2-pyridinyl]butyl]-6-methyl-2-pyridinyl]methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 146300509
• Molecular Formula: C36H42BrN5O4
• Molecular Weight: 688.67 g/mol
• Exact Mass: 687.24
• IUPAC Name: 3-[6-[(1S,2S)-2-[[5-[4-[6-(bromomethyl)-2-pyridinyl]butyl]-6-methyl-2-pyridinyl]methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1nc(CN[C@H]2CCCC[C@@H]2Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)ccc1CCCCc1cccc(CBr)n1
• InChI: InChI=1S/C36H42BrN5O4/c1-23-24(7-2-3-8-26-9-6-10-27(20-37)40-26)13-14-28(39-23)21-38-31-11-4-5-12-33(31)46-29-15-16-30-25(19-29)22-42(36(30)45)32-17-18-34(43)41-35(32)44/h6,9-10,13-16,19,31-33,38H,2-5,7-8,11-12,17-18,20-22H2,1H3,(H,41,43,44)/t31-,32?,33-/m0/s1
• InChIKey: JWRSLFRKYCDEJZ-FKEPZKGNSA-N
• XLogP: 5.49
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.67
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1S,2S)-2-[[5-[4-[6-(bromomethyl)-2-pyridinyl]butyl]-6-methyl-2-pyridinyl]methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(1S,2S)-2-[[5-[4-[6-(bromomethyl)-2-pyridinyl]butyl]-6-methyl-2-pyridinyl]methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146300509) is 3-[6-[(1S,2S)-2-[[5-[4-[6-(bromomethyl)-2-pyridinyl]butyl]-6-methyl-2-pyridinyl]methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(1S,2S)-2-[[5-[4-[6-(bromomethyl)-2-pyridinyl]butyl]-6-methyl-2-pyridinyl]methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(1S,2S)-2-[[5-[4-[6-(bromomethyl)-2-pyridinyl]butyl]-6-methyl-2-pyridinyl]methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1nc(CN[C@H]2CCCC[C@@H]2Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)ccc1CCCCc1cccc(CBr)n1.

What is the InChIKey of 3-[6-[(1S,2S)-2-[[5-[4-[6-(bromomethyl)-2-pyridinyl]butyl]-6-methyl-2-pyridinyl]methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is JWRSLFRKYCDEJZ-FKEPZKGNSA-N. The full InChI is InChI=1S/C36H42BrN5O4/c1-23-24(7-2-3-8-26-9-6-10-27(20-37)40-26)13-14-28(39-23)21-38-31-11-4-5-12-33(31)46-29-15-16-30-25(19-29)22-42(36(30)45)32-17-18-34(43)41-35(32)44/h6,9-10,13-16,19,31-33,38H,2-5,7-8,11-12,17-18,20-22H2,1H3,(H,41,43,44)/t31-,32?,33-/m0/s1.

What are the key properties of 3-[6-[(1S,2S)-2-[[5-[4-[6-(bromomethyl)-2-pyridinyl]butyl]-6-methyl-2-pyridinyl]methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(1S,2S)-2-[[5-[4-[6-(bromomethyl)-2-pyridinyl]butyl]-6-methyl-2-pyridinyl]methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 688.67 g/mol, XLogP of 5.49, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(1S,2S)-2-[[5-[4-[6-(bromomethyl)-2-pyridinyl]butyl]-6-methyl-2-pyridinyl]methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146300509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).