4-[3-[6-(isoquinolin-5-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride

C28H28ClN5O3S — CID 18366987

IUPAC4-[3-[6-(isoquinolin-5-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(NS(=O)(=O)c4cccc5cnccc45)ccc32)cc1
InChIInChI=1S/C28H27N5O3S.ClH/c29-28(30)20-9-6-19(7-10-20)8-13-27(34)33-16-2-4-21-17-23(11-12-25(21)33)32-37(35,36)26-5-1-3-22-18-31-15-14-24(22)26;/h1,3,5-7,9-12,14-15,17-18,32H,2,4,8,13,16H2,(H3,29,30);1H
InChIKeyVOCJWVSSIPQWTF-UHFFFAOYSA-N
MW550.08 g/mol
LogP4.65
Rot. Bonds7

About 4-[3-[6-(isoquinolin-5-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride

4-[3-[6-(isoquinolin-5-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride (PubChem CID 18366987) has the molecular formula C28H28ClN5O3S and a molecular weight of 550.08 g/mol. Its IUPAC name is 4-[3-[6-(isoquinolin-5-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[3-[6-(isoquinolin-5-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride
PubChem CID18366987
Molecular FormulaC28H28ClN5O3S
Molecular Weight550.08 g/mol
Exact Mass549.16
IUPAC Name4-[3-[6-(isoquinolin-5-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(NS(=O)(=O)c4cccc5cnccc45)ccc32)cc1
InChIInChI=1S/C28H27N5O3S.ClH/c29-28(30)20-9-6-19(7-10-20)8-13-27(34)33-16-2-4-21-17-23(11-12-25(21)33)32-37(35,36)26-5-1-3-22-18-31-15-14-24(22)26;/h1,3,5-7,9-12,14-15,17-18,32H,2,4,8,13,16H2,(H3,29,30);1H
InChIKeyVOCJWVSSIPQWTF-UHFFFAOYSA-N
XLogP4.65
TPSA129.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.08
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-oxo-3-[6-(propan-2-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydrochloride
CID 18367148
4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide
CID 18366878
4-[3-[6-(isoquinolin-5-ylsulfonylamino)-1-methylindol-3-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride
CID 70063609
4-[3-oxo-3-[6-(phenylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide
CID 18367137
4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydroiodide
CID 18366877
benzyl 3-carbamimidoyl-4-[3-[6-(naphthalen-1-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzoate
CID 18367028
4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide
CID 18366975
N-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-2-phenylacetamide
CID 18366979
4-[3-[6-(benzenesulfonamido)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride
CID 18367125
methyl 4-[1-[[1-[3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]-3,4-dihydro-2H-quinolin-6-yl]sulfamoyl]naphthalen-2-yl]butanoate
CID 173232862
benzenesulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-ethoxycarbonyl-methylazanium
CID 54523027
ethyl 4-[2-[3-[6-(benzenesulfonamido)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-5-carbamimidoylanilino]-4-oxobutanoate
CID 18366867

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(isoquinolin-5-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[3-[6-(isoquinolin-5-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride (CID 18366987) is 4-[3-[6-(isoquinolin-5-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[3-[6-(isoquinolin-5-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[3-[6-(isoquinolin-5-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(NS(=O)(=O)c4cccc5cnccc45)ccc32)cc1.
What is the InChIKey of 4-[3-[6-(isoquinolin-5-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride?
The InChIKey is VOCJWVSSIPQWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3S.ClH/c29-28(30)20-9-6-19(7-10-20)8-13-27(34)33-16-2-4-21-17-23(11-12-25(21)33)32-37(35,36)26-5-1-3-22-18-31-15-14-24(22)26;/h1,3,5-7,9-12,14-15,17-18,32H,2,4,8,13,16H2,(H3,29,30);1H.
What are the key properties of 4-[3-[6-(isoquinolin-5-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride?
4-[3-[6-(isoquinolin-5-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride has a molecular weight of 550.08 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-(isoquinolin-5-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 18366987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).