N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide

C34H42ClN3O5S — CID 58438255

About N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide

N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide (PubChem CID 58438255) has the molecular formula C34H42ClN3O5S and a molecular weight of 640.25 g/mol. Its IUPAC name is N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide
• PubChem CID: 58438255
• Molecular Formula: C34H42ClN3O5S
• Molecular Weight: 640.25 g/mol
• Exact Mass: 639.25
• IUPAC Name: N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide
• SMILES: COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(NS(C)(=O)=O)CC3)cc1)C(=O)C2
• InChI: InChI=1S/C34H42ClN3O5S/c1-22(2)43-32-20-30-25(18-31(32)42-4)19-33(39)38(34(30)24-8-10-26(35)11-9-24)29-16-14-28(15-17-29)37(3)21-23-6-12-27(13-7-23)36-44(5,40)41/h8-11,14-18,20,22-23,27,34,36H,6-7,12-13,19,21H2,1-5H3/t23?,27?,34-/m0/s1
• InChIKey: RTXBFXPWNNENIR-HJHNVZRJSA-N
• XLogP: 6.36
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• 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	6.36
H-Bond Donors ≤ 5	1
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 N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide?

The IUPAC name of N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide (CID 58438255) is N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide.

What is the SMILES notation for N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide?

The canonical SMILES for N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(NS(C)(=O)=O)CC3)cc1)C(=O)C2.

What is the InChIKey of N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide?

The InChIKey is RTXBFXPWNNENIR-HJHNVZRJSA-N. The full InChI is InChI=1S/C34H42ClN3O5S/c1-22(2)43-32-20-30-25(18-31(32)42-4)19-33(39)38(34(30)24-8-10-26(35)11-9-24)29-16-14-28(15-17-29)37(3)21-23-6-12-27(13-7-23)36-44(5,40)41/h8-11,14-18,20,22-23,27,34,36H,6-7,12-13,19,21H2,1-5H3/t23?,27?,34-/m0/s1.

What are the key properties of N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide?

N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide has a molecular weight of 640.25 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 58438255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).