3-[6-[4-[[(1R,5S)-6-[[(10S,13S)-4-(2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C41H49N9O4 — CID 167063514

About 3-[6-[4-[[(1R,5S)-6-[[(10S,13S)-4-(2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[(1R,5S)-6-[[(10S,13S)-4-(2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167063514) has the molecular formula C41H49N9O4 and a molecular weight of 731.90 g/mol. Its IUPAC name is 3-[6-[4-[[(1R,5S)-6-[[(10S,13S)-4-(2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[(1R,5S)-6-[[(10S,13S)-4-(2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167063514
• Molecular Formula: C41H49N9O4
• Molecular Weight: 731.90 g/mol
• Exact Mass: 731.39
• IUPAC Name: 3-[6-[4-[[(1R,5S)-6-[[(10S,13S)-4-(2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@H]1CN2c3cc(-c4ccccc4O)nnc3NC[C@H]2CN1CC1[C@H]2CN(CC3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)C[C@@H]12
• InChI: InChI=1S/C41H49N9O4/c1-24-17-49-28(16-42-39-36(49)15-34(44-45-39)30-4-2-3-5-37(30)51)20-48(24)23-33-31-21-46(22-32(31)33)18-25-10-12-47(13-11-25)27-6-7-29-26(14-27)19-50(41(29)54)35-8-9-38(52)43-40(35)53/h2-7,14-15,24-25,28,31-33,35,51H,8-13,16-23H2,1H3,(H,42,45)(H,43,52,53)/t24-,28-,31-,32+,33?,35?/m0/s1
• InChIKey: FNYSBBLVTAXSBQ-LJVHHKKBSA-N
• XLogP: 3.01
• TPSA: 137.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.90
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[(1R,5S)-6-[[(10S,13S)-4-(2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[(1R,5S)-6-[[(10S,13S)-4-(2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167063514) is 3-[6-[4-[[(1R,5S)-6-[[(10S,13S)-4-(2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[(1R,5S)-6-[[(10S,13S)-4-(2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[(1R,5S)-6-[[(10S,13S)-4-(2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@H]1CN2c3cc(-c4ccccc4O)nnc3NC[C@H]2CN1CC1[C@H]2CN(CC3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)C[C@@H]12.

What is the InChIKey of 3-[6-[4-[[(1R,5S)-6-[[(10S,13S)-4-(2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is FNYSBBLVTAXSBQ-LJVHHKKBSA-N. The full InChI is InChI=1S/C41H49N9O4/c1-24-17-49-28(16-42-39-36(49)15-34(44-45-39)30-4-2-3-5-37(30)51)20-48(24)23-33-31-21-46(22-32(31)33)18-25-10-12-47(13-11-25)27-6-7-29-26(14-27)19-50(41(29)54)35-8-9-38(52)43-40(35)53/h2-7,14-15,24-25,28,31-33,35,51H,8-13,16-23H2,1H3,(H,42,45)(H,43,52,53)/t24-,28-,31-,32+,33?,35?/m0/s1.

What are the key properties of 3-[6-[4-[[(1R,5S)-6-[[(10S,13S)-4-(2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[[(1R,5S)-6-[[(10S,13S)-4-(2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 731.90 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[(1R,5S)-6-[[(10S,13S)-4-(2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167063514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).