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

C31H33ClN2O5 — CID 147511625

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

(1S)-1-(4-chlorophenyl)-2-[4-(3-hydroxy-1-propanoylazetidin-3-yl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 147511625) has the molecular formula C31H33ClN2O5 and a molecular weight of 549.07 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[4-(3-hydroxy-1-propanoylazetidin-3-yl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: (1S)-1-(4-chlorophenyl)-2-[4-(3-hydroxy-1-propanoylazetidin-3-yl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 147511625
• Molecular Formula: C31H33ClN2O5
• Molecular Weight: 549.07 g/mol
• Exact Mass: 548.21
• IUPAC Name: (1S)-1-(4-chlorophenyl)-2-[4-(3-hydroxy-1-propanoylazetidin-3-yl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• SMILES: CCC(=O)N1CC(O)(c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2)C1
• InChI: InChI=1S/C31H33ClN2O5/c1-5-28(35)33-17-31(37,18-33)22-8-12-24(13-9-22)34-29(36)15-21-14-26(38-4)27(39-19(2)3)16-25(21)30(34)20-6-10-23(32)11-7-20/h6-14,16,19,30,37H,5,15,17-18H2,1-4H3/t30-/m0/s1
• InChIKey: FJKNKGCBDRHKBY-PMERELPUSA-N
• XLogP: 5.25
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.07
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[4-(3-hydroxy-1-propanoylazetidin-3-yl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 147511625) is (1S)-1-(4-chlorophenyl)-2-[4-(3-hydroxy-1-propanoylazetidin-3-yl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

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

The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[4-(3-hydroxy-1-propanoylazetidin-3-yl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is CCC(=O)N1CC(O)(c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2)C1.

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

The InChIKey is FJKNKGCBDRHKBY-PMERELPUSA-N. The full InChI is InChI=1S/C31H33ClN2O5/c1-5-28(35)33-17-31(37,18-33)22-8-12-24(13-9-22)34-29(36)15-21-14-26(38-4)27(39-19(2)3)16-25(21)30(34)20-6-10-23(32)11-7-20/h6-14,16,19,30,37H,5,15,17-18H2,1-4H3/t30-/m0/s1.

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

(1S)-1-(4-chlorophenyl)-2-[4-(3-hydroxy-1-propanoylazetidin-3-yl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 549.07 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-chlorophenyl)-2-[4-(3-hydroxy-1-propanoylazetidin-3-yl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 147511625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).