[4-chloro-3-[[3-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethyl]-5-methyl-1,2-oxazol-4-yl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

C54H56Cl2N12O7 — CID 129035421

About [4-chloro-3-[[3-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethyl]-5-methyl-1,2-oxazol-4-yl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

[4-chloro-3-[[3-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethyl]-5-methyl-1,2-oxazol-4-yl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (PubChem CID 129035421) has the molecular formula C54H56Cl2N12O7 and a molecular weight of 1056.02 g/mol. Its IUPAC name is [4-chloro-3-[[3-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethyl]-5-methyl-1,2-oxazol-4-yl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

• Compound Name: [4-chloro-3-[[3-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethyl]-5-methyl-1,2-oxazol-4-yl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
• PubChem CID: 129035421
• Molecular Formula: C54H56Cl2N12O7
• Molecular Weight: 1056.02 g/mol
• Exact Mass: 1054.38
• IUPAC Name: [4-chloro-3-[[3-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethyl]-5-methyl-1,2-oxazol-4-yl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
• SMILES: COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OCc1c(CCOc2nc3ccc(C(O)(c4ccc(C)nc4C)c4cnnn4C)cc3c(Cl)c2OC2CCN(C)CC2)noc1C
• InChI: InChI=1S/C54H56Cl2N12O7/c1-29-10-14-40(31(3)59-29)53(69,45-26-57-64-67(45)7)34-12-16-42-37(24-34)47(55)49(51(61-42)71-9)73-28-39-33(5)75-63-44(39)20-23-72-52-50(74-36-18-21-66(6)22-19-36)48(56)38-25-35(13-17-43(38)62-52)54(70,46-27-58-65-68(46)8)41-15-11-30(2)60-32(41)4/h10-17,24-27,36,69-70H,18-23,28H2,1-9H3
• InChIKey: OIAUUFIRGZZYHR-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 219.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.02
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[[3-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethyl]-5-methyl-1,2-oxazol-4-yl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

The IUPAC name of [4-chloro-3-[[3-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethyl]-5-methyl-1,2-oxazol-4-yl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (CID 129035421) is [4-chloro-3-[[3-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethyl]-5-methyl-1,2-oxazol-4-yl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

What is the SMILES notation for [4-chloro-3-[[3-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethyl]-5-methyl-1,2-oxazol-4-yl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

The canonical SMILES for [4-chloro-3-[[3-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethyl]-5-methyl-1,2-oxazol-4-yl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OCc1c(CCOc2nc3ccc(C(O)(c4ccc(C)nc4C)c4cnnn4C)cc3c(Cl)c2OC2CCN(C)CC2)noc1C.

What is the InChIKey of [4-chloro-3-[[3-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethyl]-5-methyl-1,2-oxazol-4-yl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

The InChIKey is OIAUUFIRGZZYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56Cl2N12O7/c1-29-10-14-40(31(3)59-29)53(69,45-26-57-64-67(45)7)34-12-16-42-37(24-34)47(55)49(51(61-42)71-9)73-28-39-33(5)75-63-44(39)20-23-72-52-50(74-36-18-21-66(6)22-19-36)48(56)38-25-35(13-17-43(38)62-52)54(70,46-27-58-65-68(46)8)41-15-11-30(2)60-32(41)4/h10-17,24-27,36,69-70H,18-23,28H2,1-9H3.

What are the key properties of [4-chloro-3-[[3-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethyl]-5-methyl-1,2-oxazol-4-yl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

[4-chloro-3-[[3-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethyl]-5-methyl-1,2-oxazol-4-yl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 1056.02 g/mol, XLogP of 7.92, 16 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-3-[[3-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethyl]-5-methyl-1,2-oxazol-4-yl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 129035421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).