7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one

C33H38ClN3O5 — CID 58438271

About 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one (PubChem CID 58438271) has the molecular formula C33H38ClN3O5 and a molecular weight of 592.14 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one
• PubChem CID: 58438271
• Molecular Formula: C33H38ClN3O5
• Molecular Weight: 592.14 g/mol
• Exact Mass: 591.25
• IUPAC Name: 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one
• SMILES: CC[C@@H](C)Oc1cc2c(cc1OCC(=O)N1CCN(C)CC1)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1
• InChI: InChI=1S/C33H38ClN3O5/c1-5-22(2)42-30-20-28-24(18-29(30)41-21-32(39)36-16-14-35(3)15-17-36)19-31(38)37(26-10-12-27(40-4)13-11-26)33(28)23-6-8-25(34)9-7-23/h6-13,18,20,22,33H,5,14-17,19,21H2,1-4H3/t22-,33?/m1/s1
• InChIKey: NQDGYXBFKYQRNB-LWMFVPLKSA-N
• XLogP: 5.36
• TPSA: 71.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.14
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one (CID 58438271) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OCC(=O)N1CCN(C)CC1)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1.

What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one?

The InChIKey is NQDGYXBFKYQRNB-LWMFVPLKSA-N. The full InChI is InChI=1S/C33H38ClN3O5/c1-5-22(2)42-30-20-28-24(18-29(30)41-21-32(39)36-16-14-35(3)15-17-36)19-31(38)37(26-10-12-27(40-4)13-11-26)33(28)23-6-8-25(34)9-7-23/h6-13,18,20,22,33H,5,14-17,19,21H2,1-4H3/t22-,33?/m1/s1.

What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one?

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one has a molecular weight of 592.14 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58438271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).