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

C35H44ClN3O5S — CID 58438295

IUPACN-[4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(NS(C)(=O)=O)CC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=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/t23-,24?,28?,35?/m1/s1
InChIKeyINYDRJRTQPGLJK-BUJOTLOKSA-N
MW654.27 g/mol
LogP6.75
Rot. Bonds11

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

N-[4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide (PubChem CID 58438295) has the molecular formula C35H44ClN3O5S and a molecular weight of 654.27 g/mol. Its IUPAC name is N-[4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide
PubChem CID58438295
Molecular FormulaC35H44ClN3O5S
Molecular Weight654.27 g/mol
Exact Mass653.27
IUPAC NameN-[4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(NS(C)(=O)=O)CC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=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/t23-,24?,28?,35?/m1/s1
InChIKeyINYDRJRTQPGLJK-BUJOTLOKSA-N
XLogP6.75
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.27
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[7-[(2R)-butan-2-yl]oxy-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-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide (CID 58438295) is N-[4-[[4-[7-[(2R)-butan-2-yl]oxy-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-[(2R)-butan-2-yl]oxy-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-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide is CC[C@@H](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-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide?
The InChIKey is INYDRJRTQPGLJK-BUJOTLOKSA-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/t23-,24?,28?,35?/m1/s1.
What are the key properties of N-[4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide?
N-[4-[[4-[7-[(2R)-butan-2-yl]oxy-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-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 58438295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).