(3R)-3-[5-[4-[[(3R,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-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

C43H52F2N10O5 — CID 170330251

About (3R)-3-[5-[4-[[(3R,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-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

(3R)-3-[5-[4-[[(3R,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-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 170330251) has the molecular formula C43H52F2N10O5 and a molecular weight of 826.95 g/mol. Its IUPAC name is (3R)-3-[5-[4-[[(3R,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-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: (3R)-3-[5-[4-[[(3R,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-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: 170330251
• Molecular Formula: C43H52F2N10O5
• Molecular Weight: 826.95 g/mol
• Exact Mass: 826.41
• IUPAC Name: (3R)-3-[5-[4-[[(3R,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-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: CC[C@@]12CNc3nnc(-c4cc(F)cc(F)c4O)cc3N1CCN(C(=O)N1[C@H](C)CN(CC3CCN(c4ccc5c(c4)C(=O)N([C@@H]4CCC(=O)NC4=O)C5)CC3)C[C@@H]1C)C2
• InChI: InChI=1S/C43H52F2N10O5/c1-4-43-23-46-39-36(18-34(48-49-39)32-15-29(44)16-33(45)38(32)57)54(43)14-13-52(24-43)42(60)55-25(2)19-50(20-26(55)3)21-27-9-11-51(12-10-27)30-6-5-28-22-53(41(59)31(28)17-30)35-7-8-37(56)47-40(35)58/h5-6,15-18,25-27,35,57H,4,7-14,19-24H2,1-3H3,(H,46,49)(H,47,56,58)/t25-,26+,35-,43+/m1/s1
• InChIKey: LWQGEEBHMOMCNE-OAMKXQEQSA-N
• XLogP: 4.02
• TPSA: 157.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.95
LogP ≤ 5	4.02
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 (3R)-3-[5-[4-[[(3R,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-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 (3R)-3-[5-[4-[[(3R,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-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 170330251) is (3R)-3-[5-[4-[[(3R,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-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 (3R)-3-[5-[4-[[(3R,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-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 (3R)-3-[5-[4-[[(3R,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-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 CC[C@@]12CNc3nnc(-c4cc(F)cc(F)c4O)cc3N1CCN(C(=O)N1[C@H](C)CN(CC3CCN(c4ccc5c(c4)C(=O)N([C@@H]4CCC(=O)NC4=O)C5)CC3)C[C@@H]1C)C2.

What is the InChIKey of (3R)-3-[5-[4-[[(3R,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-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 LWQGEEBHMOMCNE-OAMKXQEQSA-N. The full InChI is InChI=1S/C43H52F2N10O5/c1-4-43-23-46-39-36(18-34(48-49-39)32-15-29(44)16-33(45)38(32)57)54(43)14-13-52(24-43)42(60)55-25(2)19-50(20-26(55)3)21-27-9-11-51(12-10-27)30-6-5-28-22-53(41(59)31(28)17-30)35-7-8-37(56)47-40(35)58/h5-6,15-18,25-27,35,57H,4,7-14,19-24H2,1-3H3,(H,46,49)(H,47,56,58)/t25-,26+,35-,43+/m1/s1.

What are the key properties of (3R)-3-[5-[4-[[(3R,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-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?

(3R)-3-[5-[4-[[(3R,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-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 826.95 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[5-[4-[[(3R,5S)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-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 170330251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).