3-[6-[(2S)-2-[[(5S,6S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C40H47N9O5 — CID 167063692

About 3-[6-[(2S)-2-[[(5S,6S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(2S)-2-[[(5S,6S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167063692) has the molecular formula C40H47N9O5 and a molecular weight of 733.87 g/mol. Its IUPAC name is 3-[6-[(2S)-2-[[(5S,6S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(2S)-2-[[(5S,6S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167063692
• Molecular Formula: C40H47N9O5
• Molecular Weight: 733.87 g/mol
• Exact Mass: 733.37
• IUPAC Name: 3-[6-[(2S)-2-[[(5S,6S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC12CN(C[C@H]3CN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CCO3)C[C@H]1[C@@H]2CN1CCN2c3cc(-c4ccccc4O)nnc3NC[C@H]2C1
• InChI: InChI=1S/C40H47N9O5/c1-40-23-46(19-27-20-47(12-13-54-27)25-6-7-28-24(14-25)17-49(39(28)53)33-8-9-36(51)42-38(33)52)22-31(40)30(40)21-45-10-11-48-26(18-45)16-41-37-34(48)15-32(43-44-37)29-4-2-3-5-35(29)50/h2-7,14-15,26-27,30-31,33,50H,8-13,16-23H2,1H3,(H,41,44)(H,42,51,52)/t26-,27-,30-,31-,33?,40?/m0/s1
• InChIKey: VUAGFJSGDASXQU-BPBZSMDDSA-N
• XLogP: 2.00
• TPSA: 146.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.87
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2S)-2-[[(5S,6S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(2S)-2-[[(5S,6S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167063692) is 3-[6-[(2S)-2-[[(5S,6S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(2S)-2-[[(5S,6S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(2S)-2-[[(5S,6S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC12CN(C[C@H]3CN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CCO3)C[C@H]1[C@@H]2CN1CCN2c3cc(-c4ccccc4O)nnc3NC[C@H]2C1.

What is the InChIKey of 3-[6-[(2S)-2-[[(5S,6S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is VUAGFJSGDASXQU-BPBZSMDDSA-N. The full InChI is InChI=1S/C40H47N9O5/c1-40-23-46(19-27-20-47(12-13-54-27)25-6-7-28-24(14-25)17-49(39(28)53)33-8-9-36(51)42-38(33)52)22-31(40)30(40)21-45-10-11-48-26(18-45)16-41-37-34(48)15-32(43-44-37)29-4-2-3-5-35(29)50/h2-7,14-15,26-27,30-31,33,50H,8-13,16-23H2,1H3,(H,41,44)(H,42,51,52)/t26-,27-,30-,31-,33?,40?/m0/s1.

What are the key properties of 3-[6-[(2S)-2-[[(5S,6S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(2S)-2-[[(5S,6S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 733.87 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(2S)-2-[[(5S,6S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167063692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).