(3S)-3-[6-[4-[[1-[5-[2-[(2R,5S)-4-(8-isocyanoquinolin-5-yl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H51N11O4 — CID 159496153

About (3S)-3-[6-[4-[[1-[5-[2-[(2R,5S)-4-(8-isocyanoquinolin-5-yl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]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-(8-isocyanoquinolin-5-yl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 159496153) has the molecular formula C45H51N11O4 and a molecular weight of 809.98 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[1-[5-[2-[(2R,5S)-4-(8-isocyanoquinolin-5-yl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]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-(8-isocyanoquinolin-5-yl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 159496153
• Molecular Formula: C45H51N11O4
• Molecular Weight: 809.98 g/mol
• Exact Mass: 809.41
• IUPAC Name: (3S)-3-[6-[4-[[1-[5-[2-[(2R,5S)-4-(8-isocyanoquinolin-5-yl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]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)Cc3cnc(N4CCC(CN5CCN(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)CC5)CC4)nc3)C[C@@H]2C)c2cccnc12
• InChI: InChI=1S/C45H51N11O4/c1-29-26-55(30(2)25-54(29)38-9-8-37(46-3)42-36(38)5-4-14-47-42)41(58)21-32-23-48-45(49-24-32)53-15-12-31(13-16-53)27-51-17-19-52(20-18-51)34-6-7-35-33(22-34)28-56(44(35)60)39-10-11-40(57)50-43(39)59/h4-9,14,22-24,29-31,39H,10-13,15-21,25-28H2,1-2H3,(H,50,57,59)/t29-,30+,39-/m0/s1
• InChIKey: LYUQAWGAFVKPNX-CRIVUMTGSA-N
• XLogP: 4.04
• TPSA: 142.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.98
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(8-isocyanoquinolin-5-yl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]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-(8-isocyanoquinolin-5-yl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 159496153) is (3S)-3-[6-[4-[[1-[5-[2-[(2R,5S)-4-(8-isocyanoquinolin-5-yl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]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-(8-isocyanoquinolin-5-yl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]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-(8-isocyanoquinolin-5-yl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]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)Cc3cnc(N4CCC(CN5CCN(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)CC5)CC4)nc3)C[C@@H]2C)c2cccnc12.

What is the InChIKey of (3S)-3-[6-[4-[[1-[5-[2-[(2R,5S)-4-(8-isocyanoquinolin-5-yl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is LYUQAWGAFVKPNX-CRIVUMTGSA-N. The full InChI is InChI=1S/C45H51N11O4/c1-29-26-55(30(2)25-54(29)38-9-8-37(46-3)42-36(38)5-4-14-47-42)41(58)21-32-23-48-45(49-24-32)53-15-12-31(13-16-53)27-51-17-19-52(20-18-51)34-6-7-35-33(22-34)28-56(44(35)60)39-10-11-40(57)50-43(39)59/h4-9,14,22-24,29-31,39H,10-13,15-21,25-28H2,1-2H3,(H,50,57,59)/t29-,30+,39-/m0/s1.

What are the key properties of (3S)-3-[6-[4-[[1-[5-[2-[(2R,5S)-4-(8-isocyanoquinolin-5-yl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]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-(8-isocyanoquinolin-5-yl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 809.98 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[4-[[1-[5-[2-[(2R,5S)-4-(8-isocyanoquinolin-5-yl)-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 159496153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).