1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C37H46ClN3O5S — CID 76786235

About 1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 76786235) has the molecular formula C37H46ClN3O5S and a molecular weight of 680.31 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 76786235
• Molecular Formula: C37H46ClN3O5S
• Molecular Weight: 680.31 g/mol
• Exact Mass: 679.28
• IUPAC Name: 1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• SMILES: COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCS(=O)(=O)CC4)CC3)cc1)C(=O)C2
• InChI: InChI=1S/C37H46ClN3O5S/c1-25(2)46-35-23-33-28(21-34(35)45-4)22-36(42)41(37(33)27-7-9-29(38)10-8-27)32-15-13-30(14-16-32)39(3)24-26-5-11-31(12-6-26)40-17-19-47(43,44)20-18-40/h7-10,13-16,21,23,25-26,31,37H,5-6,11-12,17-20,22,24H2,1-4H3
• InChIKey: NGBYMRFQPADTJO-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 79.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.31
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 76786235) is 1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCS(=O)(=O)CC4)CC3)cc1)C(=O)C2.

What is the InChIKey of 1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The InChIKey is NGBYMRFQPADTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClN3O5S/c1-25(2)46-35-23-33-28(21-34(35)45-4)22-36(42)41(37(33)27-7-9-29(38)10-8-27)32-15-13-30(14-16-32)39(3)24-26-5-11-31(12-6-26)40-17-19-47(43,44)20-18-40/h7-10,13-16,21,23,25-26,31,37H,5-6,11-12,17-20,22,24H2,1-4H3.

What are the key properties of 1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 680.31 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 76786235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).