7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one

C32H33ClN2O3S — CID 67389969

About 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one

7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 67389969) has the molecular formula C32H33ClN2O3S and a molecular weight of 561.15 g/mol. Its IUPAC name is 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
• PubChem CID: 67389969
• Molecular Formula: C32H33ClN2O3S
• Molecular Weight: 561.15 g/mol
• Exact Mass: 560.19
• IUPAC Name: 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
• SMILES: CCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3ccsc3)cc1)C2c1ccc(Cl)cc1
• InChI: InChI=1S/C32H33ClN2O3S/c1-5-21(2)38-30-18-28-24(16-29(30)37-4)17-31(36)35(32(28)23-6-8-25(33)9-7-23)27-12-10-26(11-13-27)34(3)19-22-14-15-39-20-22/h6-16,18,20-21,32H,5,17,19H2,1-4H3
• InChIKey: SXCHORGFKAEYIR-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 42.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.15
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one (CID 67389969) is 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one is CCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3ccsc3)cc1)C2c1ccc(Cl)cc1.

What is the InChIKey of 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one?

The InChIKey is SXCHORGFKAEYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN2O3S/c1-5-21(2)38-30-18-28-24(16-29(30)37-4)17-31(36)35(32(28)23-6-8-25(33)9-7-23)27-12-10-26(11-13-27)34(3)19-22-14-15-39-20-22/h6-16,18,20-21,32H,5,17,19H2,1-4H3.

What are the key properties of 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one?

7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 561.15 g/mol, XLogP of 7.90, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 67389969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).