(2R)-1-[6-[3-chloro-4-[2-chloro-3-(4-fluoro-6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol

C31H30Cl2FN3O3 — CID 175513046

About (2R)-1-[6-[3-chloro-4-[2-chloro-3-(4-fluoro-6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol

(2R)-1-[6-[3-chloro-4-[2-chloro-3-(4-fluoro-6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol (PubChem CID 175513046) has the molecular formula C31H30Cl2FN3O3 and a molecular weight of 582.50 g/mol. Its IUPAC name is (2R)-1-[6-[3-chloro-4-[2-chloro-3-(4-fluoro-6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[6-[3-chloro-4-[2-chloro-3-(4-fluoro-6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
• PubChem CID: 175513046
• Molecular Formula: C31H30Cl2FN3O3
• Molecular Weight: 582.50 g/mol
• Exact Mass: 581.16
• IUPAC Name: (2R)-1-[6-[3-chloro-4-[2-chloro-3-(4-fluoro-6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
• SMILES: COc1cc(-c2nccc(-c3cccc(-c4cc(F)c(C)c(OC)n4)c3Cl)c2Cl)cc2c1CN(C[C@@H](C)O)CC2
• InChI: InChI=1S/C31H30Cl2FN3O3/c1-17(38)15-37-11-9-19-12-20(13-27(39-3)24(19)16-37)30-29(33)22(8-10-35-30)21-6-5-7-23(28(21)32)26-14-25(34)18(2)31(36-26)40-4/h5-8,10,12-14,17,38H,9,11,15-16H2,1-4H3/t17-/m1/s1
• InChIKey: LQBWTNPBGFPDMA-QGZVFWFLSA-N
• XLogP: 6.99
• TPSA: 67.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.50
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[6-[3-chloro-4-[2-chloro-3-(4-fluoro-6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?

The IUPAC name of (2R)-1-[6-[3-chloro-4-[2-chloro-3-(4-fluoro-6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol (CID 175513046) is (2R)-1-[6-[3-chloro-4-[2-chloro-3-(4-fluoro-6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol.

What is the SMILES notation for (2R)-1-[6-[3-chloro-4-[2-chloro-3-(4-fluoro-6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?

The canonical SMILES for (2R)-1-[6-[3-chloro-4-[2-chloro-3-(4-fluoro-6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol is COc1cc(-c2nccc(-c3cccc(-c4cc(F)c(C)c(OC)n4)c3Cl)c2Cl)cc2c1CN(C[C@@H](C)O)CC2.

What is the InChIKey of (2R)-1-[6-[3-chloro-4-[2-chloro-3-(4-fluoro-6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?

The InChIKey is LQBWTNPBGFPDMA-QGZVFWFLSA-N. The full InChI is InChI=1S/C31H30Cl2FN3O3/c1-17(38)15-37-11-9-19-12-20(13-27(39-3)24(19)16-37)30-29(33)22(8-10-35-30)21-6-5-7-23(28(21)32)26-14-25(34)18(2)31(36-26)40-4/h5-8,10,12-14,17,38H,9,11,15-16H2,1-4H3/t17-/m1/s1.

What are the key properties of (2R)-1-[6-[3-chloro-4-[2-chloro-3-(4-fluoro-6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?

(2R)-1-[6-[3-chloro-4-[2-chloro-3-(4-fluoro-6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol has a molecular weight of 582.50 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[6-[3-chloro-4-[2-chloro-3-(4-fluoro-6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol is sourced from PubChem (CID 175513046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).