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

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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).