N-[[6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-3-oxo-2H-isoquinolin-1-yl]methyl]methanesulfonamide

C27H31N3O6S — CID 158023916

IUPACN-[[6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-3-oxo-2H-isoquinolin-1-yl]methyl]methanesulfonamide
SMILESCCCc1nc2ccc(OC)cc2cc1Cc1c(=O)[nH]c(CNS(C)(=O)=O)c2cc(OC)c(OC)cc12
InChIInChI=1S/C27H31N3O6S/c1-6-7-22-17(10-16-11-18(34-2)8-9-23(16)29-22)12-21-19-13-25(35-3)26(36-4)14-20(19)24(30-27(21)31)15-28-37(5,32)33/h8-11,13-14,28H,6-7,12,15H2,1-5H3,(H,30,31)
InChIKeyIFPSESVJJHCDNR-UHFFFAOYSA-N
MW525.63 g/mol
LogP3.69
Rot. Bonds10

About N-[[6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-3-oxo-2H-isoquinolin-1-yl]methyl]methanesulfonamide

N-[[6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-3-oxo-2H-isoquinolin-1-yl]methyl]methanesulfonamide (PubChem CID 158023916) has the molecular formula C27H31N3O6S and a molecular weight of 525.63 g/mol. Its IUPAC name is N-[[6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-3-oxo-2H-isoquinolin-1-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-3-oxo-2H-isoquinolin-1-yl]methyl]methanesulfonamide
PubChem CID158023916
Molecular FormulaC27H31N3O6S
Molecular Weight525.63 g/mol
Exact Mass525.19
IUPAC NameN-[[6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-3-oxo-2H-isoquinolin-1-yl]methyl]methanesulfonamide
SMILESCCCc1nc2ccc(OC)cc2cc1Cc1c(=O)[nH]c(CNS(C)(=O)=O)c2cc(OC)c(OC)cc12
InChIInChI=1S/C27H31N3O6S/c1-6-7-22-17(10-16-11-18(34-2)8-9-23(16)29-22)12-21-19-13-25(35-3)26(36-4)14-20(19)24(30-27(21)31)15-28-37(5,32)33/h8-11,13-14,28H,6-7,12,15H2,1-5H3,(H,30,31)
InChIKeyIFPSESVJJHCDNR-UHFFFAOYSA-N
XLogP3.69
TPSA119.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-3-oxo-2H-isoquinolin-1-yl]methyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-3-oxo-2H-isoquinolin-1-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-3-oxo-2H-isoquinolin-1-yl]methyl]methanesulfonamide (CID 158023916) is N-[[6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-3-oxo-2H-isoquinolin-1-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-3-oxo-2H-isoquinolin-1-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-3-oxo-2H-isoquinolin-1-yl]methyl]methanesulfonamide is CCCc1nc2ccc(OC)cc2cc1Cc1c(=O)[nH]c(CNS(C)(=O)=O)c2cc(OC)c(OC)cc12.
What is the InChIKey of N-[[6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-3-oxo-2H-isoquinolin-1-yl]methyl]methanesulfonamide?
The InChIKey is IFPSESVJJHCDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6S/c1-6-7-22-17(10-16-11-18(34-2)8-9-23(16)29-22)12-21-19-13-25(35-3)26(36-4)14-20(19)24(30-27(21)31)15-28-37(5,32)33/h8-11,13-14,28H,6-7,12,15H2,1-5H3,(H,30,31).
What are the key properties of N-[[6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-3-oxo-2H-isoquinolin-1-yl]methyl]methanesulfonamide?
N-[[6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-3-oxo-2H-isoquinolin-1-yl]methyl]methanesulfonamide has a molecular weight of 525.63 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-3-oxo-2H-isoquinolin-1-yl]methyl]methanesulfonamide is sourced from PubChem (CID 158023916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).