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

C21H20N4O4S — CID 118135012

IUPAC6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline
SMILESCOc1cc2cncc(Cc3ccc4cccc(NS(N)(=O)=O)c4n3)c2cc1OC
InChIInChI=1S/C21H20N4O4S/c1-28-19-9-15-12-23-11-14(17(15)10-20(19)29-2)8-16-7-6-13-4-3-5-18(21(13)24-16)25-30(22,26)27/h3-7,9-12,25H,8H2,1-2H3,(H2,22,26,27)
InChIKeyPQQKXOQQENHOAM-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.01
Rot. Bonds6

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

6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline (PubChem CID 118135012) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline
PubChem CID118135012
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline
SMILESCOc1cc2cncc(Cc3ccc4cccc(NS(N)(=O)=O)c4n3)c2cc1OC
InChIInChI=1S/C21H20N4O4S/c1-28-19-9-15-12-23-11-14(17(15)10-20(19)29-2)8-16-7-6-13-4-3-5-18(21(13)24-16)25-30(22,26)27/h3-7,9-12,25H,8H2,1-2H3,(H2,22,26,27)
InChIKeyPQQKXOQQENHOAM-UHFFFAOYSA-N
XLogP3.01
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline?
The IUPAC name of 6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline (CID 118135012) is 6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline?
The canonical SMILES for 6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline is COc1cc2cncc(Cc3ccc4cccc(NS(N)(=O)=O)c4n3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline?
The InChIKey is PQQKXOQQENHOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-28-19-9-15-12-23-11-14(17(15)10-20(19)29-2)8-16-7-6-13-4-3-5-18(21(13)24-16)25-30(22,26)27/h3-7,9-12,25H,8H2,1-2H3,(H2,22,26,27).
What are the key properties of 6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline?
6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline has a molecular weight of 424.48 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-[[8-(sulfamoylamino)quinolin-2-yl]methyl]isoquinoline is sourced from PubChem (CID 118135012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).