[2-[[5-[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]oxy-1-methylpiperidin-2-yl]methoxy]-4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol

C52H57Cl2F2N11O6 — CID 129035464

About [2-[[5-[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]oxy-1-methylpiperidin-2-yl]methoxy]-4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol

[2-[[5-[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]oxy-1-methylpiperidin-2-yl]methoxy]-4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (PubChem CID 129035464) has the molecular formula C52H57Cl2F2N11O6 and a molecular weight of 1041.00 g/mol. Its IUPAC name is [2-[[5-[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]oxy-1-methylpiperidin-2-yl]methoxy]-4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.

Molecular Properties

• Compound Name: [2-[[5-[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]oxy-1-methylpiperidin-2-yl]methoxy]-4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
• PubChem CID: 129035464
• Molecular Formula: C52H57Cl2F2N11O6
• Molecular Weight: 1041.00 g/mol
• Exact Mass: 1039.38
• IUPAC Name: [2-[[5-[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]oxy-1-methylpiperidin-2-yl]methoxy]-4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
• SMILES: COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1OC1CCC(COc2nc3ccc(C(O)(c4cnc(C)n4C)c4cnc(C)n4C)cc3c(Cl)c2OCC2CC2(F)F)N(C)C1
• InChI: InChI=1S/C52H57Cl2F2N11O6/c1-27-57-20-40(64(27)6)51(68,41-21-58-28(2)65(41)7)31-12-16-39-36(17-31)44(53)46(71-25-33-19-50(33,55)56)49(62-39)72-26-34-13-14-35(24-63(34)5)73-47-45(54)37-18-32(11-15-38(37)61-48(47)70-10)52(69,42-22-59-29(3)66(42)8)43-23-60-30(4)67(43)9/h11-12,15-18,20-23,33-35,68-69H,13-14,19,24-26H2,1-10H3
• InChIKey: MFUPJGZLMMESBT-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 177.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.00
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [2-[[5-[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]oxy-1-methylpiperidin-2-yl]methoxy]-4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?

The IUPAC name of [2-[[5-[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]oxy-1-methylpiperidin-2-yl]methoxy]-4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (CID 129035464) is [2-[[5-[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]oxy-1-methylpiperidin-2-yl]methoxy]-4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.

What is the SMILES notation for [2-[[5-[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]oxy-1-methylpiperidin-2-yl]methoxy]-4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?

The canonical SMILES for [2-[[5-[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]oxy-1-methylpiperidin-2-yl]methoxy]-4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1OC1CCC(COc2nc3ccc(C(O)(c4cnc(C)n4C)c4cnc(C)n4C)cc3c(Cl)c2OCC2CC2(F)F)N(C)C1.

What is the InChIKey of [2-[[5-[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]oxy-1-methylpiperidin-2-yl]methoxy]-4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?

The InChIKey is MFUPJGZLMMESBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H57Cl2F2N11O6/c1-27-57-20-40(64(27)6)51(68,41-21-58-28(2)65(41)7)31-12-16-39-36(17-31)44(53)46(71-25-33-19-50(33,55)56)49(62-39)72-26-34-13-14-35(24-63(34)5)73-47-45(54)37-18-32(11-15-38(37)61-48(47)70-10)52(69,42-22-59-29(3)66(42)8)43-23-60-30(4)67(43)9/h11-12,15-18,20-23,33-35,68-69H,13-14,19,24-26H2,1-10H3.

What are the key properties of [2-[[5-[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]oxy-1-methylpiperidin-2-yl]methoxy]-4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?

[2-[[5-[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]oxy-1-methylpiperidin-2-yl]methoxy]-4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol has a molecular weight of 1041.00 g/mol, XLogP of 7.79, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]oxy-1-methylpiperidin-2-yl]methoxy]-4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is sourced from PubChem (CID 129035464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).