N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide

C21H30N4O — CID 111733797

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
SMILESC/N=C(\NCC(=O)N1CCc2ccccc2C1)N1CCC2(CCCC2)C1
InChIInChI=1S/C21H30N4O/c1-22-20(25-13-11-21(16-25)9-4-5-10-21)23-14-19(26)24-12-8-17-6-2-3-7-18(17)15-24/h2-3,6-7H,4-5,8-16H2,1H3,(H,22,23)
InChIKeyNXNVZUSZHKKICZ-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.41
Rot. Bonds2

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide (PubChem CID 111733797) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
PubChem CID111733797
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
SMILESC/N=C(\NCC(=O)N1CCc2ccccc2C1)N1CCC2(CCCC2)C1
InChIInChI=1S/C21H30N4O/c1-22-20(25-13-11-21(16-25)9-4-5-10-21)23-14-19(26)24-12-8-17-6-2-3-7-18(17)15-24/h2-3,6-7H,4-5,8-16H2,1H3,(H,22,23)
InChIKeyNXNVZUSZHKKICZ-UHFFFAOYSA-N
XLogP2.41
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.41
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'}

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Related Compounds

N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744223
ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111162860
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxamide
CID 110922752
N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946842
N-benzyl-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732747
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946419
N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111996519
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143575
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111537805
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733388
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111732212
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739486

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide (CID 111733797) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide is C/N=C(\NCC(=O)N1CCc2ccccc2C1)N1CCC2(CCCC2)C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide?
The InChIKey is NXNVZUSZHKKICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-22-20(25-13-11-21(16-25)9-4-5-10-21)23-14-19(26)24-12-8-17-6-2-3-7-18(17)15-24/h2-3,6-7H,4-5,8-16H2,1H3,(H,22,23).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide has a molecular weight of 354.50 g/mol, XLogP of 2.41, 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-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide is sourced from PubChem (CID 111733797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).