(3S)-3-[6-[4-[[1-[2-fluoro-4-[2-[(2R,5S)-4-(4-isocyano-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H53FN8O5 — CID 159272033

About (3S)-3-[6-[4-[[1-[2-fluoro-4-[2-[(2R,5S)-4-(4-isocyano-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[4-[[1-[2-fluoro-4-[2-[(2R,5S)-4-(4-isocyano-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 159272033) has the molecular formula C45H53FN8O5 and a molecular weight of 804.97 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[1-[2-fluoro-4-[2-[(2R,5S)-4-(4-isocyano-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[4-[[1-[2-fluoro-4-[2-[(2R,5S)-4-(4-isocyano-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 159272033
• Molecular Formula: C45H53FN8O5
• Molecular Weight: 804.97 g/mol
• Exact Mass: 804.41
• IUPAC Name: (3S)-3-[6-[4-[[1-[2-fluoro-4-[2-[(2R,5S)-4-(4-isocyano-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: [C-]#[N+]c1ccc(N2C[C@@H](C)N(C(=O)Cc3ccc(N4CCC(CN5CCN(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)CC5)CC4)c(F)c3)C[C@@H]2C)cc1OC
• InChI: InChI=1S/C45H53FN8O5/c1-29-26-53(30(2)25-52(29)35-7-9-38(47-3)41(24-35)59-4)43(56)22-32-5-10-39(37(46)21-32)51-15-13-31(14-16-51)27-49-17-19-50(20-18-49)34-6-8-36-33(23-34)28-54(45(36)58)40-11-12-42(55)48-44(40)57/h5-10,21,23-24,29-31,40H,11-20,22,25-28H2,1-2,4H3,(H,48,55,57)/t29-,30+,40-/m0/s1
• InChIKey: KXVJFOMQRNWFSZ-MDYKCEECSA-N
• XLogP: 4.85
• TPSA: 113.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	804.97
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[4-[[1-[2-fluoro-4-[2-[(2R,5S)-4-(4-isocyano-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[4-[[1-[2-fluoro-4-[2-[(2R,5S)-4-(4-isocyano-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 159272033) is (3S)-3-[6-[4-[[1-[2-fluoro-4-[2-[(2R,5S)-4-(4-isocyano-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[6-[4-[[1-[2-fluoro-4-[2-[(2R,5S)-4-(4-isocyano-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[4-[[1-[2-fluoro-4-[2-[(2R,5S)-4-(4-isocyano-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [C-]#[N+]c1ccc(N2C[C@@H](C)N(C(=O)Cc3ccc(N4CCC(CN5CCN(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)CC5)CC4)c(F)c3)C[C@@H]2C)cc1OC.

What is the InChIKey of (3S)-3-[6-[4-[[1-[2-fluoro-4-[2-[(2R,5S)-4-(4-isocyano-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is KXVJFOMQRNWFSZ-MDYKCEECSA-N. The full InChI is InChI=1S/C45H53FN8O5/c1-29-26-53(30(2)25-52(29)35-7-9-38(47-3)41(24-35)59-4)43(56)22-32-5-10-39(37(46)21-32)51-15-13-31(14-16-51)27-49-17-19-50(20-18-49)34-6-8-36-33(23-34)28-54(45(36)58)40-11-12-42(55)48-44(40)57/h5-10,21,23-24,29-31,40H,11-20,22,25-28H2,1-2,4H3,(H,48,55,57)/t29-,30+,40-/m0/s1.

What are the key properties of (3S)-3-[6-[4-[[1-[2-fluoro-4-[2-[(2R,5S)-4-(4-isocyano-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[6-[4-[[1-[2-fluoro-4-[2-[(2R,5S)-4-(4-isocyano-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 804.97 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[4-[[1-[2-fluoro-4-[2-[(2R,5S)-4-(4-isocyano-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 159272033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).