6-[4-[[(2S)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridine-3-carboxamide

C46H49N9O6 — CID 156663280

About 6-[4-[[(2S)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridine-3-carboxamide

6-[4-[[(2S)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridine-3-carboxamide (PubChem CID 156663280) has the molecular formula C46H49N9O6 and a molecular weight of 823.96 g/mol. Its IUPAC name is 6-[4-[[(2S)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[[(2S)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridine-3-carboxamide
• PubChem CID: 156663280
• Molecular Formula: C46H49N9O6
• Molecular Weight: 823.96 g/mol
• Exact Mass: 823.38
• IUPAC Name: 6-[4-[[(2S)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridine-3-carboxamide
• SMILES: [C-]#[N+]c1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C[C@@H]5C)CC4)nc3)CC2)c2cccnc12
• InChI: InChI=1S/C46H49N9O6/c1-28-26-54(32-8-11-34-36(24-32)46(60)55(45(34)59)38-13-16-41(56)51-44(38)58)23-22-53(28)27-29-17-20-52(21-18-29)40-15-5-30(25-49-40)43(57)50-31-6-9-33(10-7-31)61-39-14-12-37(47-2)42-35(39)4-3-19-48-42/h3-5,8,11-12,14-15,19,24-25,28-29,31,33,38H,6-7,9-10,13,16-18,20-23,26-27H2,1H3,(H,50,57)(H,51,56,58)/t28-,31?,33?,38?/m0/s1
• InChIKey: RGCQWSLWYOGEQM-WGHOTDPLSA-N
• XLogP: 5.13
• TPSA: 161.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.96
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
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 6-[4-[[(2S)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridine-3-carboxamide?

The IUPAC name of 6-[4-[[(2S)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridine-3-carboxamide (CID 156663280) is 6-[4-[[(2S)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[4-[[(2S)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[4-[[(2S)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridine-3-carboxamide is [C-]#[N+]c1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C[C@@H]5C)CC4)nc3)CC2)c2cccnc12.

What is the InChIKey of 6-[4-[[(2S)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridine-3-carboxamide?

The InChIKey is RGCQWSLWYOGEQM-WGHOTDPLSA-N. The full InChI is InChI=1S/C46H49N9O6/c1-28-26-54(32-8-11-34-36(24-32)46(60)55(45(34)59)38-13-16-41(56)51-44(38)58)23-22-53(28)27-29-17-20-52(21-18-29)40-15-5-30(25-49-40)43(57)50-31-6-9-33(10-7-31)61-39-14-12-37(47-2)42-35(39)4-3-19-48-42/h3-5,8,11-12,14-15,19,24-25,28-29,31,33,38H,6-7,9-10,13,16-18,20-23,26-27H2,1H3,(H,50,57)(H,51,56,58)/t28-,31?,33?,38?/m0/s1.

What are the key properties of 6-[4-[[(2S)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridine-3-carboxamide?

6-[4-[[(2S)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridine-3-carboxamide has a molecular weight of 823.96 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[(2S)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 156663280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).