N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C22H27IN4O — CID 110946419

IUPACN-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESC/N=C(/NCC(=O)N1CCCc2ccccc21)N1CCc2ccccc2C1.I
InChIInChI=1S/C22H26N4O.HI/c1-23-22(25-14-12-17-7-2-3-9-19(17)16-25)24-15-21(27)26-13-6-10-18-8-4-5-11-20(18)26;/h2-5,7-9,11H,6,10,12-16H2,1H3,(H,23,24);1H
InChIKeyZQLARPMJRCGZBU-UHFFFAOYSA-N
MW490.39 g/mol
LogP3.22
Rot. Bonds2

About N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 110946419) has the molecular formula C22H27IN4O and a molecular weight of 490.39 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
PubChem CID110946419
Molecular FormulaC22H27IN4O
Molecular Weight490.39 g/mol
Exact Mass490.12
IUPAC NameN-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESC/N=C(/NCC(=O)N1CCCc2ccccc21)N1CCc2ccccc2C1.I
InChIInChI=1S/C22H26N4O.HI/c1-23-22(25-14-12-17-7-2-3-9-19(17)16-25)24-15-21(27)26-13-6-10-18-8-4-5-11-20(18)26;/h2-5,7-9,11H,6,10,12-16H2,1H3,(H,23,24);1H
InChIKeyZQLARPMJRCGZBU-UHFFFAOYSA-N
XLogP3.22
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441773
methyl 1-[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111251881
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111167951
2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 110946833
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378218
N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946842
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856429
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742323
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111731813
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946559
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734626
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733797

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 110946419) is N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is C/N=C(/NCC(=O)N1CCCc2ccccc21)N1CCc2ccccc2C1.I.
What is the InChIKey of N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The InChIKey is ZQLARPMJRCGZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O.HI/c1-23-22(25-14-12-17-7-2-3-9-19(17)16-25)24-15-21(27)26-13-6-10-18-8-4-5-11-20(18)26;/h2-5,7-9,11H,6,10,12-16H2,1H3,(H,23,24);1H.
What are the key properties of N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 110946419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).