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

C44H53N9O4 — CID 161374596

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

(3S)-3-[6-[4-[[1-[5-[2-[(2R,5S)-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 161374596) has the molecular formula C44H53N9O4 and a molecular weight of 771.97 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[1-[5-[2-[(2R,5S)-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-pyridinyl]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-[5-[2-[(2R,5S)-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 161374596
• Molecular Formula: C44H53N9O4
• Molecular Weight: 771.97 g/mol
• Exact Mass: 771.42
• IUPAC Name: (3S)-3-[6-[4-[[1-[5-[2-[(2R,5S)-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-pyridinyl]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)nc3)C[C@@H]2C)cc1C
• InChI: InChI=1S/C44H53N9O4/c1-29-21-36(7-9-38(29)45-4)51-25-31(3)52(26-30(51)2)42(55)22-33-5-11-40(46-24-33)50-15-13-32(14-16-50)27-48-17-19-49(20-18-48)35-6-8-37-34(23-35)28-53(44(37)57)39-10-12-41(54)47-43(39)56/h5-9,11,21,23-24,30-32,39H,10,12-20,22,25-28H2,1-3H3,(H,47,54,56)/t30-,31+,39-/m0/s1
• InChIKey: JIBQWQUAUBUXOQ-OGKPPLAJSA-N
• XLogP: 4.41
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	771.97
LogP ≤ 5	4.41
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-[5-[2-[(2R,5S)-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-pyridinyl]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-[5-[2-[(2R,5S)-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 161374596) is (3S)-3-[6-[4-[[1-[5-[2-[(2R,5S)-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-pyridinyl]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-[5-[2-[(2R,5S)-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-pyridinyl]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-[5-[2-[(2R,5S)-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-pyridinyl]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)nc3)C[C@@H]2C)cc1C.

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

The InChIKey is JIBQWQUAUBUXOQ-OGKPPLAJSA-N. The full InChI is InChI=1S/C44H53N9O4/c1-29-21-36(7-9-38(29)45-4)51-25-31(3)52(26-30(51)2)42(55)22-33-5-11-40(46-24-33)50-15-13-32(14-16-50)27-48-17-19-49(20-18-48)35-6-8-37-34(23-35)28-53(44(37)57)39-10-12-41(54)47-43(39)56/h5-9,11,21,23-24,30-32,39H,10,12-20,22,25-28H2,1-3H3,(H,47,54,56)/t30-,31+,39-/m0/s1.

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

(3S)-3-[6-[4-[[1-[5-[2-[(2R,5S)-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 771.97 g/mol, XLogP of 4.41, 8 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-[5-[2-[(2R,5S)-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 161374596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).