3-[5-[4-[[(3S,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C41H48F2N10O5 — CID 170330379

About 3-[5-[4-[[(3S,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[4-[[(3S,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170330379) has the molecular formula C41H48F2N10O5 and a molecular weight of 798.90 g/mol. Its IUPAC name is 3-[5-[4-[[(3S,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[[(3S,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170330379
• Molecular Formula: C41H48F2N10O5
• Molecular Weight: 798.90 g/mol
• Exact Mass: 798.38
• IUPAC Name: 3-[5-[4-[[(3S,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@H]1CN(CC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)C[C@H](C)N1C(=O)N1CCN2c3cc(-c4cc(F)cc(F)c4O)nnc3NC[C@H]2C1
• InChI: InChI=1S/C41H48F2N10O5/c1-23-18-48(20-25-7-9-49(10-8-25)28-4-3-26-21-52(40(57)30(26)15-28)34-5-6-36(54)45-39(34)56)19-24(2)53(23)41(58)50-11-12-51-29(22-50)17-44-38-35(51)16-33(46-47-38)31-13-27(42)14-32(43)37(31)55/h3-4,13-16,23-25,29,34,55H,5-12,17-22H2,1-2H3,(H,44,47)(H,45,54,56)/t23-,24-,29-,34?/m0/s1
• InChIKey: XRUBYELJLSOQRQ-RXQBBUEFSA-N
• XLogP: 3.24
• TPSA: 157.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.90
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[[(3S,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[[(3S,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170330379) is 3-[5-[4-[[(3S,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[[(3S,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[[(3S,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@H]1CN(CC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)C[C@H](C)N1C(=O)N1CCN2c3cc(-c4cc(F)cc(F)c4O)nnc3NC[C@H]2C1.

What is the InChIKey of 3-[5-[4-[[(3S,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is XRUBYELJLSOQRQ-RXQBBUEFSA-N. The full InChI is InChI=1S/C41H48F2N10O5/c1-23-18-48(20-25-7-9-49(10-8-25)28-4-3-26-21-52(40(57)30(26)15-28)34-5-6-36(54)45-39(34)56)19-24(2)53(23)41(58)50-11-12-51-29(22-50)17-44-38-35(51)16-33(46-47-38)31-13-27(42)14-32(43)37(31)55/h3-4,13-16,23-25,29,34,55H,5-12,17-22H2,1-2H3,(H,44,47)(H,45,54,56)/t23-,24-,29-,34?/m0/s1.

What are the key properties of 3-[5-[4-[[(3S,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[4-[[(3S,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 798.90 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[[(3S,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170330379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).