2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[4-chloro-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

C46H56Cl2N10O7 — CID 167218175

About 2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[4-chloro-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[4-chloro-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 167218175) has the molecular formula C46H56Cl2N10O7 and a molecular weight of 931.92 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[4-chloro-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[4-chloro-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 167218175
• Molecular Formula: C46H56Cl2N10O7
• Molecular Weight: 931.92 g/mol
• Exact Mass: 930.37
• IUPAC Name: 2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[4-chloro-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCC(OC5CC(N6CCN(c7ccc8c(c7Cl)CN(C7CCC(=O)NC7O)C8=O)[C@H](C)C6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
• InChI: InChI=1S/C46H56Cl2N10O7/c1-25(2)58-35-7-5-28(17-27(35)18-38(45(58)63)64-24-40(60)49-4)51-42-34(47)21-50-46(53-42)54-13-11-30(12-14-54)65-31-19-29(20-31)55-15-16-56(26(3)22-55)36-8-6-32-33(41(36)48)23-57(44(32)62)37-9-10-39(59)52-43(37)61/h5-8,17-18,21,25-26,29-31,37,43,61H,9-16,19-20,22-24H2,1-4H3,(H,49,60)(H,52,59)(H,50,51,53)/t26-,29?,31?,37?,43?/m1/s1
• InChIKey: KYOIGURTPMCOPV-JNZQXDATSA-N
• XLogP: 4.83
• TPSA: 186.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.92
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[4-chloro-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The IUPAC name of 2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[4-chloro-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (CID 167218175) is 2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[4-chloro-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide.

What is the SMILES notation for 2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[4-chloro-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The canonical SMILES for 2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[4-chloro-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCC(OC5CC(N6CCN(c7ccc8c(c7Cl)CN(C7CCC(=O)NC7O)C8=O)[C@H](C)C6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O.

What is the InChIKey of 2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[4-chloro-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is KYOIGURTPMCOPV-JNZQXDATSA-N. The full InChI is InChI=1S/C46H56Cl2N10O7/c1-25(2)58-35-7-5-28(17-27(35)18-38(45(58)63)64-24-40(60)49-4)51-42-34(47)21-50-46(53-42)54-13-11-30(12-14-54)65-31-19-29(20-31)55-15-16-56(26(3)22-55)36-8-6-32-33(41(36)48)23-57(44(32)62)37-9-10-39(59)52-43(37)61/h5-8,17-18,21,25-26,29-31,37,43,61H,9-16,19-20,22-24H2,1-4H3,(H,49,60)(H,52,59)(H,50,51,53)/t26-,29?,31?,37?,43?/m1/s1.

What are the key properties of 2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[4-chloro-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[4-chloro-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 931.92 g/mol, XLogP of 4.83, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-chloro-2-[4-[3-[(3R)-4-[4-chloro-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 167218175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).