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

C44H51ClN8O4 — CID 159906010

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

(4S)-4-[6-[4-[[1-[5-[2-[(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 159906010) has the molecular formula C44H51ClN8O4 and a molecular weight of 791.40 g/mol. Its IUPAC name is (4S)-4-[6-[4-[[1-[5-[2-[(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: (4S)-4-[6-[4-[[1-[5-[2-[(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 159906010
• Molecular Formula: C44H51ClN8O4
• Molecular Weight: 791.40 g/mol
• Exact Mass: 790.37
• IUPAC Name: (4S)-4-[6-[4-[[1-[5-[2-[(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2C[C@@H](C)N(C(=O)Cc3ccc(N4CCC(CN5CCN(c6ccc7c(c6)CN([C@H]6CCC(=O)CC6=O)C7=O)CC5)CC4)nc3)C[C@@H]2C)cc1Cl
• InChI: InChI=1S/C44H51ClN8O4/c1-29-26-52(30(2)25-51(29)35-6-9-39(46-3)38(45)22-35)43(56)20-32-4-11-42(47-24-32)50-14-12-31(13-15-50)27-48-16-18-49(19-17-48)34-5-8-37-33(21-34)28-53(44(37)57)40-10-7-36(54)23-41(40)55/h4-6,8-9,11,21-22,24,29-31,40H,7,10,12-20,23,25-28H2,1-2H3/t29-,30+,40-/m0/s1
• InChIKey: NWORNIODJGMFOT-MDYKCEECSA-N
• XLogP: 5.64
• TPSA: 104.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.40
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[6-[4-[[1-[5-[2-[(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of (4S)-4-[6-[4-[[1-[5-[2-[(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 159906010) is (4S)-4-[6-[4-[[1-[5-[2-[(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for (4S)-4-[6-[4-[[1-[5-[2-[(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for (4S)-4-[6-[4-[[1-[5-[2-[(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is [C-]#[N+]c1ccc(N2C[C@@H](C)N(C(=O)Cc3ccc(N4CCC(CN5CCN(c6ccc7c(c6)CN([C@H]6CCC(=O)CC6=O)C7=O)CC5)CC4)nc3)C[C@@H]2C)cc1Cl.

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

The InChIKey is NWORNIODJGMFOT-MDYKCEECSA-N. The full InChI is InChI=1S/C44H51ClN8O4/c1-29-26-52(30(2)25-51(29)35-6-9-39(46-3)38(45)22-35)43(56)20-32-4-11-42(47-24-32)50-14-12-31(13-15-50)27-48-16-18-49(19-17-48)34-5-8-37-33(21-34)28-53(44(37)57)40-10-7-36(54)23-41(40)55/h4-6,8-9,11,21-22,24,29-31,40H,7,10,12-20,23,25-28H2,1-2H3/t29-,30+,40-/m0/s1.

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

(4S)-4-[6-[4-[[1-[5-[2-[(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 791.40 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[6-[4-[[1-[5-[2-[(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 159906010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).