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]-N-ethylmethanesulfonamide

C37H48ClN3O5S — CID 58437841

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]-N-ethylmethanesulfonamide
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(N(CC)S(C)(=O)=O)CC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C37H48ClN3O5S/c1-7-25(3)46-35-23-33-28(21-34(35)45-5)22-36(42)41(37(33)27-11-13-29(38)14-12-27)32-19-17-30(18-20-32)39(4)24-26-9-15-31(16-10-26)40(8-2)47(6,43)44/h11-14,17-21,23,25-26,31,37H,7-10,15-16,22,24H2,1-6H3/t25-,26?,31?,37?/m1/s1
InChIKeyMELOZMHGPBUJQN-BKJRMTPZSA-N
MW682.33 g/mol
LogP7.48
Rot. Bonds12

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]-N-ethylmethanesulfonamide

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]-N-ethylmethanesulfonamide (PubChem CID 58437841) has the molecular formula C37H48ClN3O5S and a molecular weight of 682.33 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]-N-ethylmethanesulfonamide.

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]-N-ethylmethanesulfonamide
PubChem CID58437841
Molecular FormulaC37H48ClN3O5S
Molecular Weight682.33 g/mol
Exact Mass681.30
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]-N-ethylmethanesulfonamide
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(N(CC)S(C)(=O)=O)CC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C37H48ClN3O5S/c1-7-25(3)46-35-23-33-28(21-34(35)45-5)22-36(42)41(37(33)27-11-13-29(38)14-12-27)32-19-17-30(18-20-32)39(4)24-26-9-15-31(16-10-26)40(8-2)47(6,43)44/h11-14,17-21,23,25-26,31,37H,7-10,15-16,22,24H2,1-6H3/t25-,26?,31?,37?/m1/s1
InChIKeyMELOZMHGPBUJQN-BKJRMTPZSA-N
XLogP7.48
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.33
LogP ≤ 57.48
H-Bond Donors ≤ 50
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]-N-ethylmethanesulfonamide?
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]-N-ethylmethanesulfonamide (CID 58437841) 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]-N-ethylmethanesulfonamide.
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]-N-ethylmethanesulfonamide?
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]-N-ethylmethanesulfonamide is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(N(CC)S(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]-N-ethylmethanesulfonamide?
The InChIKey is MELOZMHGPBUJQN-BKJRMTPZSA-N. The full InChI is InChI=1S/C37H48ClN3O5S/c1-7-25(3)46-35-23-33-28(21-34(35)45-5)22-36(42)41(37(33)27-11-13-29(38)14-12-27)32-19-17-30(18-20-32)39(4)24-26-9-15-31(16-10-26)40(8-2)47(6,43)44/h11-14,17-21,23,25-26,31,37H,7-10,15-16,22,24H2,1-6H3/t25-,26?,31?,37?/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]-N-ethylmethanesulfonamide?
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]-N-ethylmethanesulfonamide has a molecular weight of 682.33 g/mol, XLogP of 7.48, 12 rotatable bonds, 0 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]-N-ethylmethanesulfonamide is sourced from PubChem (CID 58437841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).