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

C41H49FN10O5 — CID 170392073

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

(3S)-3-[5-[4-[[(2S)-4-[4-(3-fluoro-2-hydroxyphenyl)-10-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170392073) has the molecular formula C41H49FN10O5 and a molecular weight of 780.91 g/mol. Its IUPAC name is (3S)-3-[5-[4-[[(2S)-4-[4-(3-fluoro-2-hydroxyphenyl)-10-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[5-[4-[[(2S)-4-[4-(3-fluoro-2-hydroxyphenyl)-10-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170392073
• Molecular Formula: C41H49FN10O5
• Molecular Weight: 780.91 g/mol
• Exact Mass: 780.39
• IUPAC Name: (3S)-3-[5-[4-[[(2S)-4-[4-(3-fluoro-2-hydroxyphenyl)-10-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@H]1CN(C(=O)N2CCN3c4cc(-c5cccc(F)c5O)nnc4NCC3(C)C2)CCN1CC1CCN(c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)CC1
• InChI: InChI=1S/C41H49FN10O5/c1-25-20-49(40(57)50-16-17-52-34-19-32(29-4-3-5-31(42)36(29)54)45-46-37(34)43-23-41(52,2)24-50)15-14-48(25)21-26-10-12-47(13-11-26)28-7-6-27-22-51(39(56)30(27)18-28)33-8-9-35(53)44-38(33)55/h3-7,18-19,25-26,33,54H,8-17,20-24H2,1-2H3,(H,43,46)(H,44,53,55)/t25-,33-,41?/m0/s1
• InChIKey: RTCZKJKEHUOGNG-RGTDKIDASA-N
• XLogP: 3.10
• TPSA: 157.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.91
LogP ≤ 5	3.10
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 (3S)-3-[5-[4-[[(2S)-4-[4-(3-fluoro-2-hydroxyphenyl)-10-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[5-[4-[[(2S)-4-[4-(3-fluoro-2-hydroxyphenyl)-10-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170392073) is (3S)-3-[5-[4-[[(2S)-4-[4-(3-fluoro-2-hydroxyphenyl)-10-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for (3S)-3-[5-[4-[[(2S)-4-[4-(3-fluoro-2-hydroxyphenyl)-10-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@H]1CN(C(=O)N2CCN3c4cc(-c5cccc(F)c5O)nnc4NCC3(C)C2)CCN1CC1CCN(c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)CC1.

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

The InChIKey is RTCZKJKEHUOGNG-RGTDKIDASA-N. The full InChI is InChI=1S/C41H49FN10O5/c1-25-20-49(40(57)50-16-17-52-34-19-32(29-4-3-5-31(42)36(29)54)45-46-37(34)43-23-41(52,2)24-50)15-14-48(25)21-26-10-12-47(13-11-26)28-7-6-27-22-51(39(56)30(27)18-28)33-8-9-35(53)44-38(33)55/h3-7,18-19,25-26,33,54H,8-17,20-24H2,1-2H3,(H,43,46)(H,44,53,55)/t25-,33-,41?/m0/s1.

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

(3S)-3-[5-[4-[[(2S)-4-[4-(3-fluoro-2-hydroxyphenyl)-10-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 780.91 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-[4-[[(2S)-4-[4-(3-fluoro-2-hydroxyphenyl)-10-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170392073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).