(1S)-1-(4-chlorophenyl)-2-[4-[1-(3,5-dimethoxyphenyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C35H36ClNO6 — CID 71145463

About (1S)-1-(4-chlorophenyl)-2-[4-[1-(3,5-dimethoxyphenyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

(1S)-1-(4-chlorophenyl)-2-[4-[1-(3,5-dimethoxyphenyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 71145463) has the molecular formula C35H36ClNO6 and a molecular weight of 602.13 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[4-[1-(3,5-dimethoxyphenyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: (1S)-1-(4-chlorophenyl)-2-[4-[1-(3,5-dimethoxyphenyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 71145463
• Molecular Formula: C35H36ClNO6
• Molecular Weight: 602.13 g/mol
• Exact Mass: 601.22
• IUPAC Name: (1S)-1-(4-chlorophenyl)-2-[4-[1-(3,5-dimethoxyphenyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• SMILES: COc1cc(OC)cc(C(C)(O)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2)c1
• InChI: InChI=1S/C35H36ClNO6/c1-21(2)43-32-20-30-23(15-31(32)42-6)16-33(38)37(34(30)22-7-11-26(36)12-8-22)27-13-9-24(10-14-27)35(3,39)25-17-28(40-4)19-29(18-25)41-5/h7-15,17-21,34,39H,16H2,1-6H3/t34-,35?/m0/s1
• InChIKey: OEAWYSQTQOIICW-SFCXHYMASA-N
• XLogP: 7.09
• TPSA: 77.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.13
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-2-[4-[1-(3,5-dimethoxyphenyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[4-[1-(3,5-dimethoxyphenyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 71145463) is (1S)-1-(4-chlorophenyl)-2-[4-[1-(3,5-dimethoxyphenyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for (1S)-1-(4-chlorophenyl)-2-[4-[1-(3,5-dimethoxyphenyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[4-[1-(3,5-dimethoxyphenyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc(OC)cc(C(C)(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-[1-(3,5-dimethoxyphenyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The InChIKey is OEAWYSQTQOIICW-SFCXHYMASA-N. The full InChI is InChI=1S/C35H36ClNO6/c1-21(2)43-32-20-30-23(15-31(32)42-6)16-33(38)37(34(30)22-7-11-26(36)12-8-22)27-13-9-24(10-14-27)35(3,39)25-17-28(40-4)19-29(18-25)41-5/h7-15,17-21,34,39H,16H2,1-6H3/t34-,35?/m0/s1.

What are the key properties of (1S)-1-(4-chlorophenyl)-2-[4-[1-(3,5-dimethoxyphenyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

(1S)-1-(4-chlorophenyl)-2-[4-[1-(3,5-dimethoxyphenyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 602.13 g/mol, XLogP of 7.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-chlorophenyl)-2-[4-[1-(3,5-dimethoxyphenyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 71145463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).