[3-[2-[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[(1-methylcyclopropyl)methoxy]quinolin-2-yl]oxymethyl]pyrrolidin-1-yl]ethoxy]-4-chloro-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

C53H59Cl2N11O6 — CID 129035468

About [3-[2-[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[(1-methylcyclopropyl)methoxy]quinolin-2-yl]oxymethyl]pyrrolidin-1-yl]ethoxy]-4-chloro-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

[3-[2-[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[(1-methylcyclopropyl)methoxy]quinolin-2-yl]oxymethyl]pyrrolidin-1-yl]ethoxy]-4-chloro-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (PubChem CID 129035468) has the molecular formula C53H59Cl2N11O6 and a molecular weight of 1017.03 g/mol. Its IUPAC name is [3-[2-[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[(1-methylcyclopropyl)methoxy]quinolin-2-yl]oxymethyl]pyrrolidin-1-yl]ethoxy]-4-chloro-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

• Compound Name: [3-[2-[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[(1-methylcyclopropyl)methoxy]quinolin-2-yl]oxymethyl]pyrrolidin-1-yl]ethoxy]-4-chloro-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
• PubChem CID: 129035468
• Molecular Formula: C53H59Cl2N11O6
• Molecular Weight: 1017.03 g/mol
• Exact Mass: 1015.40
• IUPAC Name: [3-[2-[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[(1-methylcyclopropyl)methoxy]quinolin-2-yl]oxymethyl]pyrrolidin-1-yl]ethoxy]-4-chloro-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
• SMILES: COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OCCN1CCC(COc2nc3ccc(C(O)(c4cnc(C)n4C)c4cnc(C)n4C)cc3c(Cl)c2OCC2(C)CC2)C1
• InChI: InChI=1S/C53H59Cl2N11O6/c1-30-10-13-39(31(2)59-30)52(67,44-26-58-62-65(44)8)35-11-14-40-37(22-35)45(54)47(49(60-40)69-9)70-21-20-66-19-16-34(27-66)28-71-50-48(72-29-51(5)17-18-51)46(55)38-23-36(12-15-41(38)61-50)53(68,42-24-56-32(3)63(42)6)43-25-57-33(4)64(43)7/h10-15,22-26,34,67-68H,16-21,27-29H2,1-9H3
• InChIKey: PBNVSWZEDMYCEU-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 185.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.03
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [3-[2-[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[(1-methylcyclopropyl)methoxy]quinolin-2-yl]oxymethyl]pyrrolidin-1-yl]ethoxy]-4-chloro-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

The IUPAC name of [3-[2-[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[(1-methylcyclopropyl)methoxy]quinolin-2-yl]oxymethyl]pyrrolidin-1-yl]ethoxy]-4-chloro-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (CID 129035468) is [3-[2-[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[(1-methylcyclopropyl)methoxy]quinolin-2-yl]oxymethyl]pyrrolidin-1-yl]ethoxy]-4-chloro-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

What is the SMILES notation for [3-[2-[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[(1-methylcyclopropyl)methoxy]quinolin-2-yl]oxymethyl]pyrrolidin-1-yl]ethoxy]-4-chloro-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

The canonical SMILES for [3-[2-[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[(1-methylcyclopropyl)methoxy]quinolin-2-yl]oxymethyl]pyrrolidin-1-yl]ethoxy]-4-chloro-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OCCN1CCC(COc2nc3ccc(C(O)(c4cnc(C)n4C)c4cnc(C)n4C)cc3c(Cl)c2OCC2(C)CC2)C1.

What is the InChIKey of [3-[2-[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[(1-methylcyclopropyl)methoxy]quinolin-2-yl]oxymethyl]pyrrolidin-1-yl]ethoxy]-4-chloro-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

The InChIKey is PBNVSWZEDMYCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H59Cl2N11O6/c1-30-10-13-39(31(2)59-30)52(67,44-26-58-62-65(44)8)35-11-14-40-37(22-35)45(54)47(49(60-40)69-9)70-21-20-66-19-16-34(27-66)28-71-50-48(72-29-51(5)17-18-51)46(55)38-23-36(12-15-41(38)61-50)53(68,42-24-56-32(3)63(42)6)43-25-57-33(4)64(43)7/h10-15,22-26,34,67-68H,16-21,27-29H2,1-9H3.

What are the key properties of [3-[2-[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[(1-methylcyclopropyl)methoxy]quinolin-2-yl]oxymethyl]pyrrolidin-1-yl]ethoxy]-4-chloro-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

[3-[2-[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[(1-methylcyclopropyl)methoxy]quinolin-2-yl]oxymethyl]pyrrolidin-1-yl]ethoxy]-4-chloro-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 1017.03 g/mol, XLogP of 7.85, 17 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[(1-methylcyclopropyl)methoxy]quinolin-2-yl]oxymethyl]pyrrolidin-1-yl]ethoxy]-4-chloro-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 129035468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).