(3S)-3-[5-[4-[[(3R,5S)-4-[(10S)-10-ethyl-4-(3-fluoro-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

C43H53FN10O5 — CID 170336916

About (3S)-3-[5-[4-[[(3R,5S)-4-[(10S)-10-ethyl-4-(3-fluoro-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

(3S)-3-[5-[4-[[(3R,5S)-4-[(10S)-10-ethyl-4-(3-fluoro-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 170336916) has the molecular formula C43H53FN10O5 and a molecular weight of 808.96 g/mol. Its IUPAC name is (3S)-3-[5-[4-[[(3R,5S)-4-[(10S)-10-ethyl-4-(3-fluoro-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: (3S)-3-[5-[4-[[(3R,5S)-4-[(10S)-10-ethyl-4-(3-fluoro-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: 170336916
• Molecular Formula: C43H53FN10O5
• Molecular Weight: 808.96 g/mol
• Exact Mass: 808.42
• IUPAC Name: (3S)-3-[5-[4-[[(3R,5S)-4-[(10S)-10-ethyl-4-(3-fluoro-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: CC[C@@]12CNc3nnc(-c4cccc(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/C43H53FN10O5/c1-4-43-24-45-39-36(19-34(47-48-39)31-6-5-7-33(44)38(31)56)53(43)17-16-51(25-43)42(59)54-26(2)20-49(21-27(54)3)22-28-12-14-50(15-13-28)30-9-8-29-23-52(41(58)32(29)18-30)35-10-11-37(55)46-40(35)57/h5-9,18-19,26-28,35,56H,4,10-17,20-25H2,1-3H3,(H,45,48)(H,46,55,57)/t26-,27+,35-,43-/m0/s1
• InChIKey: MOVKNFWIPMAQNE-JGFPPAITSA-N
• XLogP: 3.88
• TPSA: 157.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.96
LogP ≤ 5	3.88
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-[[(3R,5S)-4-[(10S)-10-ethyl-4-(3-fluoro-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 (3S)-3-[5-[4-[[(3R,5S)-4-[(10S)-10-ethyl-4-(3-fluoro-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 170336916) is (3S)-3-[5-[4-[[(3R,5S)-4-[(10S)-10-ethyl-4-(3-fluoro-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 (3S)-3-[5-[4-[[(3R,5S)-4-[(10S)-10-ethyl-4-(3-fluoro-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 (3S)-3-[5-[4-[[(3R,5S)-4-[(10S)-10-ethyl-4-(3-fluoro-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 CC[C@@]12CNc3nnc(-c4cccc(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 (3S)-3-[5-[4-[[(3R,5S)-4-[(10S)-10-ethyl-4-(3-fluoro-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 MOVKNFWIPMAQNE-JGFPPAITSA-N. The full InChI is InChI=1S/C43H53FN10O5/c1-4-43-24-45-39-36(19-34(47-48-39)31-6-5-7-33(44)38(31)56)53(43)17-16-51(25-43)42(59)54-26(2)20-49(21-27(54)3)22-28-12-14-50(15-13-28)30-9-8-29-23-52(41(58)32(29)18-30)35-10-11-37(55)46-40(35)57/h5-9,18-19,26-28,35,56H,4,10-17,20-25H2,1-3H3,(H,45,48)(H,46,55,57)/t26-,27+,35-,43-/m0/s1.

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

(3S)-3-[5-[4-[[(3R,5S)-4-[(10S)-10-ethyl-4-(3-fluoro-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 808.96 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-[4-[[(3R,5S)-4-[(10S)-10-ethyl-4-(3-fluoro-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 170336916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).