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

C27H27ClN6O4 — CID 118022071

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

[4-chloro-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (PubChem CID 118022071) has the molecular formula C27H27ClN6O4 and a molecular weight of 535.00 g/mol. Its IUPAC name is [4-chloro-3-[(3,5-dimethyl-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-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
• PubChem CID: 118022071
• Molecular Formula: C27H27ClN6O4
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.18
• IUPAC Name: [4-chloro-3-[(3,5-dimethyl-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(C)noc1C
• InChI: InChI=1S/C27H27ClN6O4/c1-14-7-9-21(16(3)30-14)27(35,23-12-29-33-34(23)5)18-8-10-22-19(11-18)24(28)25(26(31-22)36-6)37-13-20-15(2)32-38-17(20)4/h7-12,35H,13H2,1-6H3
• InChIKey: KOLRDNPJYSEGEH-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 121.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[(3,5-dimethyl-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-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (CID 118022071) is [4-chloro-3-[(3,5-dimethyl-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-[(3,5-dimethyl-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-[(3,5-dimethyl-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(C)noc1C.

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

The InChIKey is KOLRDNPJYSEGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O4/c1-14-7-9-21(16(3)30-14)27(35,23-12-29-33-34(23)5)18-8-10-22-19(11-18)24(28)25(26(31-22)36-6)37-13-20-15(2)32-38-17(20)4/h7-12,35H,13H2,1-6H3.

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

[4-chloro-3-[(3,5-dimethyl-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 535.00 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-3-[(3,5-dimethyl-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 118022071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).