2-[4-(6,7-dimethoxyquinolin-4-yl)piperazin-1-yl]propylsulfamoylcarbamic acid

C19H27N5O6S — CID 155125446

IUPAC2-[4-(6,7-dimethoxyquinolin-4-yl)piperazin-1-yl]propylsulfamoylcarbamic acid
SMILESCOc1cc2nccc(N3CCN(C(C)CNS(=O)(=O)NC(=O)O)CC3)c2cc1OC
InChIInChI=1S/C19H27N5O6S/c1-13(12-21-31(27,28)22-19(25)26)23-6-8-24(9-7-23)16-4-5-20-15-11-18(30-3)17(29-2)10-14(15)16/h4-5,10-11,13,21-22H,6-9,12H2,1-3H3,(H,25,26)
InChIKeyRAJRIZQMAGQVLU-UHFFFAOYSA-N
MW453.52 g/mol
LogP0.86
Rot. Bonds8

About 2-[4-(6,7-dimethoxyquinolin-4-yl)piperazin-1-yl]propylsulfamoylcarbamic acid

2-[4-(6,7-dimethoxyquinolin-4-yl)piperazin-1-yl]propylsulfamoylcarbamic acid (PubChem CID 155125446) has the molecular formula C19H27N5O6S and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[4-(6,7-dimethoxyquinolin-4-yl)piperazin-1-yl]propylsulfamoylcarbamic acid.

Molecular Properties

Compound Name2-[4-(6,7-dimethoxyquinolin-4-yl)piperazin-1-yl]propylsulfamoylcarbamic acid
PubChem CID155125446
Molecular FormulaC19H27N5O6S
Molecular Weight453.52 g/mol
Exact Mass453.17
IUPAC Name2-[4-(6,7-dimethoxyquinolin-4-yl)piperazin-1-yl]propylsulfamoylcarbamic acid
SMILESCOc1cc2nccc(N3CCN(C(C)CNS(=O)(=O)NC(=O)O)CC3)c2cc1OC
InChIInChI=1S/C19H27N5O6S/c1-13(12-21-31(27,28)22-19(25)26)23-6-8-24(9-7-23)16-4-5-20-15-11-18(30-3)17(29-2)10-14(15)16/h4-5,10-11,13,21-22H,6-9,12H2,1-3H3,(H,25,26)
InChIKeyRAJRIZQMAGQVLU-UHFFFAOYSA-N
XLogP0.86
TPSA133.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,7-dimethoxyquinolin-4-yl)piperazin-1-yl]propylsulfamoylcarbamic acid?
The IUPAC name of 2-[4-(6,7-dimethoxyquinolin-4-yl)piperazin-1-yl]propylsulfamoylcarbamic acid (CID 155125446) is 2-[4-(6,7-dimethoxyquinolin-4-yl)piperazin-1-yl]propylsulfamoylcarbamic acid.
What is the SMILES notation for 2-[4-(6,7-dimethoxyquinolin-4-yl)piperazin-1-yl]propylsulfamoylcarbamic acid?
The canonical SMILES for 2-[4-(6,7-dimethoxyquinolin-4-yl)piperazin-1-yl]propylsulfamoylcarbamic acid is COc1cc2nccc(N3CCN(C(C)CNS(=O)(=O)NC(=O)O)CC3)c2cc1OC.
What is the InChIKey of 2-[4-(6,7-dimethoxyquinolin-4-yl)piperazin-1-yl]propylsulfamoylcarbamic acid?
The InChIKey is RAJRIZQMAGQVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O6S/c1-13(12-21-31(27,28)22-19(25)26)23-6-8-24(9-7-23)16-4-5-20-15-11-18(30-3)17(29-2)10-14(15)16/h4-5,10-11,13,21-22H,6-9,12H2,1-3H3,(H,25,26).
What are the key properties of 2-[4-(6,7-dimethoxyquinolin-4-yl)piperazin-1-yl]propylsulfamoylcarbamic acid?
2-[4-(6,7-dimethoxyquinolin-4-yl)piperazin-1-yl]propylsulfamoylcarbamic acid has a molecular weight of 453.52 g/mol, XLogP of 0.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,7-dimethoxyquinolin-4-yl)piperazin-1-yl]propylsulfamoylcarbamic acid is sourced from PubChem (CID 155125446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).