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

C23H24N4O4S — CID 74539870

IUPAC1-ethyl-6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline
SMILESCCc1ncc(Cc2ccc3cccc(NS(N)(=O)=O)c3n2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C23H24N4O4S/c1-4-19-18-12-22(31-3)21(30-2)11-17(18)15(13-25-19)10-16-9-8-14-6-5-7-20(23(14)26-16)27-32(24,28)29/h5-9,11-13,27H,4,10H2,1-3H3,(H2,24,28,29)
InChIKeyUHJUPRZMMPLPSK-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.57
Rot. Bonds7

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

1-ethyl-6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline (PubChem CID 74539870) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 1-ethyl-6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline.

Molecular Properties

Compound Name1-ethyl-6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline
PubChem CID74539870
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name1-ethyl-6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline
SMILESCCc1ncc(Cc2ccc3cccc(NS(N)(=O)=O)c3n2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C23H24N4O4S/c1-4-19-18-12-22(31-3)21(30-2)11-17(18)15(13-25-19)10-16-9-8-14-6-5-7-20(23(14)26-16)27-32(24,28)29/h5-9,11-13,27H,4,10H2,1-3H3,(H2,24,28,29)
InChIKeyUHJUPRZMMPLPSK-UHFFFAOYSA-N
XLogP3.57
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline?
The IUPAC name of 1-ethyl-6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline (CID 74539870) is 1-ethyl-6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline.
What is the SMILES notation for 1-ethyl-6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline?
The canonical SMILES for 1-ethyl-6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline is CCc1ncc(Cc2ccc3cccc(NS(N)(=O)=O)c3n2)c2cc(OC)c(OC)cc12.
What is the InChIKey of 1-ethyl-6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline?
The InChIKey is UHJUPRZMMPLPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-4-19-18-12-22(31-3)21(30-2)11-17(18)15(13-25-19)10-16-9-8-14-6-5-7-20(23(14)26-16)27-32(24,28)29/h5-9,11-13,27H,4,10H2,1-3H3,(H2,24,28,29).
What are the key properties of 1-ethyl-6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline?
1-ethyl-6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline has a molecular weight of 452.54 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline is sourced from PubChem (CID 74539870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).