1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-[1-(oxetan-3-yl)azetidin-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C33H37ClN2O5 — CID 71145678

About 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-[1-(oxetan-3-yl)azetidin-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-[1-(oxetan-3-yl)azetidin-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 71145678) has the molecular formula C33H37ClN2O5 and a molecular weight of 577.12 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-[1-(oxetan-3-yl)azetidin-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-[1-(oxetan-3-yl)azetidin-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 71145678
• Molecular Formula: C33H37ClN2O5
• Molecular Weight: 577.12 g/mol
• Exact Mass: 576.24
• IUPAC Name: 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-[1-(oxetan-3-yl)azetidin-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• SMILES: COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc([C@@](C)(O)C3CN(C4COC4)C3)cc1)C(=O)C2
• InChI: InChI=1S/C33H37ClN2O5/c1-20(2)41-30-15-28-22(13-29(30)39-4)14-31(37)36(32(28)21-5-9-25(34)10-6-21)26-11-7-23(8-12-26)33(3,38)24-16-35(17-24)27-18-40-19-27/h5-13,15,20,24,27,32,38H,14,16-19H2,1-4H3/t32?,33-/m1/s1
• InChIKey: LBQYBHMCENVTTJ-ZHZZGXISSA-N
• XLogP: 5.35
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.12
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-[1-(oxetan-3-yl)azetidin-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-[1-(oxetan-3-yl)azetidin-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 71145678) is 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-[1-(oxetan-3-yl)azetidin-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-[1-(oxetan-3-yl)azetidin-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-[1-(oxetan-3-yl)azetidin-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc([C@@](C)(O)C3CN(C4COC4)C3)cc1)C(=O)C2.

What is the InChIKey of 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-[1-(oxetan-3-yl)azetidin-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The InChIKey is LBQYBHMCENVTTJ-ZHZZGXISSA-N. The full InChI is InChI=1S/C33H37ClN2O5/c1-20(2)41-30-15-28-22(13-29(30)39-4)14-31(37)36(32(28)21-5-9-25(34)10-6-21)26-11-7-23(8-12-26)33(3,38)24-16-35(17-24)27-18-40-19-27/h5-13,15,20,24,27,32,38H,14,16-19H2,1-4H3/t32?,33-/m1/s1.

What are the key properties of 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-[1-(oxetan-3-yl)azetidin-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-[1-(oxetan-3-yl)azetidin-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 577.12 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-[1-(oxetan-3-yl)azetidin-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 71145678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).