4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydroiodide

C28H33IN4O3S — CID 18366877

IUPAC4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydroiodide
SMILESI.[H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(NS(=O)(=O)c4c(C)cc(C)cc4C)ccc32)cc1
InChIInChI=1S/C28H32N4O3S.HI/c1-18-15-19(2)27(20(3)16-18)36(34,35)31-24-11-12-25-23(17-24)5-4-14-32(25)26(33)13-8-21-6-9-22(10-7-21)28(29)30;/h6-7,9-12,15-17,31H,4-5,8,13-14H2,1-3H3,(H3,29,30);1H
InChIKeyZYZBEDPWTMZVOW-UHFFFAOYSA-N
MW632.57 g/mol
LogP5.23
Rot. Bonds7

About 4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydroiodide

4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydroiodide (PubChem CID 18366877) has the molecular formula C28H33IN4O3S and a molecular weight of 632.57 g/mol. Its IUPAC name is 4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydroiodide.

Molecular Properties

Compound Name4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydroiodide
PubChem CID18366877
Molecular FormulaC28H33IN4O3S
Molecular Weight632.57 g/mol
Exact Mass632.13
IUPAC Name4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydroiodide
SMILESI.[H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(NS(=O)(=O)c4c(C)cc(C)cc4C)ccc32)cc1
InChIInChI=1S/C28H32N4O3S.HI/c1-18-15-19(2)27(20(3)16-18)36(34,35)31-24-11-12-25-23(17-24)5-4-14-32(25)26(33)13-8-21-6-9-22(10-7-21)28(29)30;/h6-7,9-12,15-17,31H,4-5,8,13-14H2,1-3H3,(H3,29,30);1H
InChIKeyZYZBEDPWTMZVOW-UHFFFAOYSA-N
XLogP5.23
TPSA116.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.57
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide
CID 18366878
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-(phenylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide
CID 18367137
4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide
CID 18366975
4-[3-[6-(isoquinolin-5-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride
CID 18366987
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
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
2-[butylsulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]acetic acid
CID 18367076
methyl 4-[1-[[1-[3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]-3,4-dihydro-2H-quinolin-6-yl]sulfamoyl]naphthalen-2-yl]butanoate
CID 173232862
ethyl 4-[benzyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxobutanoate;hydrochloride
CID 18367191

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydroiodide?
The IUPAC name of 4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydroiodide (CID 18366877) is 4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydroiodide.
What is the SMILES notation for 4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydroiodide?
The canonical SMILES for 4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydroiodide is I.[H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(NS(=O)(=O)c4c(C)cc(C)cc4C)ccc32)cc1.
What is the InChIKey of 4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydroiodide?
The InChIKey is ZYZBEDPWTMZVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S.HI/c1-18-15-19(2)27(20(3)16-18)36(34,35)31-24-11-12-25-23(17-24)5-4-14-32(25)26(33)13-8-21-6-9-22(10-7-21)28(29)30;/h6-7,9-12,15-17,31H,4-5,8,13-14H2,1-3H3,(H3,29,30);1H.
What are the key properties of 4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydroiodide?
4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydroiodide has a molecular weight of 632.57 g/mol, XLogP of 5.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydroiodide is sourced from PubChem (CID 18366877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).