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

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

N-[4-[[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide (PubChem CID 67389757) has the molecular formula C35H44ClN3O5S and a molecular weight of 654.27 g/mol. Its IUPAC name is N-[4-[[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound Name	N-[4-[[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide
PubChem CID	67389757
Molecular Formula	C35H44ClN3O5S
Molecular Weight	654.27 g/mol
Exact Mass	653.27
IUPAC Name	N-[4-[[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide
SMILES	CCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(NS(C)(=O)=O)CC3)cc1)C2c1ccc(Cl)cc1
InChI	InChI=1S/C35H44ClN3O5S/c1-6-23(2)44-33-21-31-26(19-32(33)43-4)20-34(40)39(35(31)25-9-11-27(36)12-10-25)30-17-15-29(16-18-30)38(3)22-24-7-13-28(14-8-24)37-45(5,41)42/h9-12,15-19,21,23-24,28,35,37H,6-8,13-14,20,22H2,1-5H3
InChIKey	INYDRJRTQPGLJK-UHFFFAOYSA-N
XLogP	6.75
TPSA	88.18 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.27
LogP ≤ 5	6.75
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'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[4-[[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide (CID 67389757) is N-[4-[[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide.

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

The canonical SMILES for N-[4-[[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide is CCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(NS(C)(=O)=O)CC3)cc1)C2c1ccc(Cl)cc1.

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

The InChIKey is INYDRJRTQPGLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClN3O5S/c1-6-23(2)44-33-21-31-26(19-32(33)43-4)20-34(40)39(35(31)25-9-11-27(36)12-10-25)30-17-15-29(16-18-30)38(3)22-24-7-13-28(14-8-24)37-45(5,41)42/h9-12,15-19,21,23-24,28,35,37H,6-8,13-14,20,22H2,1-5H3.

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

N-[4-[[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide has a molecular weight of 654.27 g/mol, XLogP of 6.75, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 67389757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).