6,7-dimethoxy-1-methyl-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline

C22H22N4O4S — CID 90117658

IUPAC6,7-dimethoxy-1-methyl-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline
SMILESCOc1cc2c(Cc3ccc4cccc(NS(N)(=O)=O)c4n3)cnc(C)c2cc1OC
InChIInChI=1S/C22H22N4O4S/c1-13-17-10-20(29-2)21(30-3)11-18(17)15(12-24-13)9-16-8-7-14-5-4-6-19(22(14)25-16)26-31(23,27)28/h4-8,10-12,26H,9H2,1-3H3,(H2,23,27,28)
InChIKeyZKTNDXQPFBNCJY-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.31
Rot. Bonds6

About 6,7-dimethoxy-1-methyl-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline

6,7-dimethoxy-1-methyl-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline (PubChem CID 90117658) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 6,7-dimethoxy-1-methyl-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-1-methyl-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline
PubChem CID90117658
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name6,7-dimethoxy-1-methyl-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline
SMILESCOc1cc2c(Cc3ccc4cccc(NS(N)(=O)=O)c4n3)cnc(C)c2cc1OC
InChIInChI=1S/C22H22N4O4S/c1-13-17-10-20(29-2)21(30-3)11-18(17)15(12-24-13)9-16-8-7-14-5-4-6-19(22(14)25-16)26-31(23,27)28/h4-8,10-12,26H,9H2,1-3H3,(H2,23,27,28)
InChIKeyZKTNDXQPFBNCJY-UHFFFAOYSA-N
XLogP3.31
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-methyl-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline?
The IUPAC name of 6,7-dimethoxy-1-methyl-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline (CID 90117658) is 6,7-dimethoxy-1-methyl-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-1-methyl-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline?
The canonical SMILES for 6,7-dimethoxy-1-methyl-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline is COc1cc2c(Cc3ccc4cccc(NS(N)(=O)=O)c4n3)cnc(C)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-1-methyl-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline?
The InChIKey is ZKTNDXQPFBNCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-13-17-10-20(29-2)21(30-3)11-18(17)15(12-24-13)9-16-8-7-14-5-4-6-19(22(14)25-16)26-31(23,27)28/h4-8,10-12,26H,9H2,1-3H3,(H2,23,27,28).
What are the key properties of 6,7-dimethoxy-1-methyl-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline?
6,7-dimethoxy-1-methyl-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline has a molecular weight of 438.51 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-methyl-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline is sourced from PubChem (CID 90117658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).