7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one

C34H42ClN3O5S — CID 58437838

About 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 58437838) has the molecular formula C34H42ClN3O5S and a molecular weight of 640.25 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
• PubChem CID: 58437838
• Molecular Formula: C34H42ClN3O5S
• Molecular Weight: 640.25 g/mol
• Exact Mass: 639.25
• IUPAC Name: 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
• SMILES: CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCN(S(C)(=O)=O)CC3)cc1)C2c1ccc(Cl)cc1
• InChI: InChI=1S/C34H42ClN3O5S/c1-6-23(2)43-32-21-30-26(19-31(32)42-4)20-33(39)38(34(30)25-7-9-27(35)10-8-25)29-13-11-28(12-14-29)36(3)22-24-15-17-37(18-16-24)44(5,40)41/h7-14,19,21,23-24,34H,6,15-18,20,22H2,1-5H3/t23-,34?/m1/s1
• InChIKey: NQKUMYQVZUUXRL-KJLUBMIJSA-N
• XLogP: 6.31
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.25
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one (CID 58437838) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCN(S(C)(=O)=O)CC3)cc1)C2c1ccc(Cl)cc1.

What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?

The InChIKey is NQKUMYQVZUUXRL-KJLUBMIJSA-N. The full InChI is InChI=1S/C34H42ClN3O5S/c1-6-23(2)43-32-21-30-26(19-31(32)42-4)20-33(39)38(34(30)25-7-9-27(35)10-8-25)29-13-11-28(12-14-29)36(3)22-24-15-17-37(18-16-24)44(5,40)41/h7-14,19,21,23-24,34H,6,15-18,20,22H2,1-5H3/t23-,34?/m1/s1.

What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 640.25 g/mol, XLogP of 6.31, 10 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)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58437838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).