6,7-dimethoxy-4-[[4-(sulfinatoamino)cyclohexyl]amino]quinoline

C17H22N3O4S- — CID 155099947

IUPAC6,7-dimethoxy-4-[[4-(sulfinatoamino)cyclohexyl]amino]quinoline
SMILESCOc1cc2nccc(NC3CCC(NS(=O)[O-])CC3)c2cc1OC
InChIInChI=1S/C17H23N3O4S/c1-23-16-9-13-14(7-8-18-15(13)10-17(16)24-2)19-11-3-5-12(6-4-11)20-25(21)22/h7-12,20H,3-6H2,1-2H3,(H,18,19)(H,21,22)/p-1
InChIKeyZMMWIEMZFIZASD-UHFFFAOYSA-M
MW364.45 g/mol
LogP2.36
Rot. Bonds6

About 6,7-dimethoxy-4-[[4-(sulfinatoamino)cyclohexyl]amino]quinoline

6,7-dimethoxy-4-[[4-(sulfinatoamino)cyclohexyl]amino]quinoline (PubChem CID 155099947) has the molecular formula C17H22N3O4S- and a molecular weight of 364.45 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[[4-(sulfinatoamino)cyclohexyl]amino]quinoline.

Molecular Properties

Compound Name6,7-dimethoxy-4-[[4-(sulfinatoamino)cyclohexyl]amino]quinoline
PubChem CID155099947
Molecular FormulaC17H22N3O4S-
Molecular Weight364.45 g/mol
Exact Mass364.13
IUPAC Name6,7-dimethoxy-4-[[4-(sulfinatoamino)cyclohexyl]amino]quinoline
SMILESCOc1cc2nccc(NC3CCC(NS(=O)[O-])CC3)c2cc1OC
InChIInChI=1S/C17H23N3O4S/c1-23-16-9-13-14(7-8-18-15(13)10-17(16)24-2)19-11-3-5-12(6-4-11)20-25(21)22/h7-12,20H,3-6H2,1-2H3,(H,18,19)(H,21,22)/p-1
InChIKeyZMMWIEMZFIZASD-UHFFFAOYSA-M
XLogP2.36
TPSA95.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[[4-(sulfinatoamino)cyclohexyl]amino]quinoline?
The IUPAC name of 6,7-dimethoxy-4-[[4-(sulfinatoamino)cyclohexyl]amino]quinoline (CID 155099947) is 6,7-dimethoxy-4-[[4-(sulfinatoamino)cyclohexyl]amino]quinoline.
What is the SMILES notation for 6,7-dimethoxy-4-[[4-(sulfinatoamino)cyclohexyl]amino]quinoline?
The canonical SMILES for 6,7-dimethoxy-4-[[4-(sulfinatoamino)cyclohexyl]amino]quinoline is COc1cc2nccc(NC3CCC(NS(=O)[O-])CC3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-[[4-(sulfinatoamino)cyclohexyl]amino]quinoline?
The InChIKey is ZMMWIEMZFIZASD-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23N3O4S/c1-23-16-9-13-14(7-8-18-15(13)10-17(16)24-2)19-11-3-5-12(6-4-11)20-25(21)22/h7-12,20H,3-6H2,1-2H3,(H,18,19)(H,21,22)/p-1.
What are the key properties of 6,7-dimethoxy-4-[[4-(sulfinatoamino)cyclohexyl]amino]quinoline?
6,7-dimethoxy-4-[[4-(sulfinatoamino)cyclohexyl]amino]quinoline has a molecular weight of 364.45 g/mol, XLogP of 2.36, 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-[[4-(sulfinatoamino)cyclohexyl]amino]quinoline is sourced from PubChem (CID 155099947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).