N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]methanesulfonamide

C23H26N2O6S — CID 21034954

IUPACN-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]methanesulfonamide
SMILESCOc1cc2c(CNS(C)(=O)=O)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC
InChIInChI=1S/C23H26N2O6S/c1-14(2)31-17-8-6-7-15(9-17)23(26)22-19-11-21(30-4)20(29-3)10-18(19)16(12-24-22)13-25-32(5,27)28/h6-12,14,25H,13H2,1-5H3
InChIKeyVAABJFOYVFQGPJ-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.32
Rot. Bonds9

About N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]methanesulfonamide

N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]methanesulfonamide (PubChem CID 21034954) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]methanesulfonamide
PubChem CID21034954
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC NameN-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]methanesulfonamide
SMILESCOc1cc2c(CNS(C)(=O)=O)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC
InChIInChI=1S/C23H26N2O6S/c1-14(2)31-17-8-6-7-15(9-17)23(26)22-19-11-21(30-4)20(29-3)10-18(19)16(12-24-22)13-25-32(5,27)28/h6-12,14,25H,13H2,1-5H3
InChIKeyVAABJFOYVFQGPJ-UHFFFAOYSA-N
XLogP3.32
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-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

Related Compounds

Papaveraldine
CID 96932
Pseudocoralyne
CID 72351
1-(3-Isopropoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid
CID 11372839
1-(2,6-Difluoro-3-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid
CID 11475942
2-[[6,7-Dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,2,4-oxadiazolidine-3,5-dione
CID 21034863
3-[[6,7-Dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 21034871
[6,7-Dimethoxy-4-(1H-tetrazol-5-yl)-isoquinolin-1-yl]-(3-ethoxy-phenyl)-methanone
CID 22048306
N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 22048309
C,C,C-Trifluoro-N-[1-(2-fluoro-5-methoxy-benzoyl)-6,7-dimethoxy-isoquinolin-4-ylmethyl]-methanesulfonamide
CID 22048345
1-(3-Ethoxy-benzoyl)-6,7-dimethoxy-isoquinoline-4-carboxylic acid
CID 22048361
6,7-Dimethoxyisoquinoline-1-carbaldehyde
CID 287724
Methanone, (4-methoxyphenyl)(5,6,7-trimethoxy-1-isoquinolinyl)-
CID 158703

Frequently Asked Questions

What is the IUPAC name of N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]methanesulfonamide (CID 21034954) is N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]methanesulfonamide is COc1cc2c(CNS(C)(=O)=O)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC.
What is the InChIKey of N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]methanesulfonamide?
The InChIKey is VAABJFOYVFQGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-14(2)31-17-8-6-7-15(9-17)23(26)22-19-11-21(30-4)20(29-3)10-18(19)16(12-24-22)13-25-32(5,27)28/h6-12,14,25H,13H2,1-5H3.
What are the key properties of N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]methanesulfonamide?
N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]methanesulfonamide has a molecular weight of 458.54 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 21034954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).