N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C22H33N7O — CID 110946866

IUPACN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCc1nnc(C/N=C(\NCCCN2CCOCC2)N2CCc3ccccc3C2)n1C
InChIInChI=1S/C22H33N7O/c1-18-25-26-21(27(18)2)16-24-22(23-9-5-10-28-12-14-30-15-13-28)29-11-8-19-6-3-4-7-20(19)17-29/h3-4,6-7H,5,8-17H2,1-2H3,(H,23,24)
InChIKeyOFCGMHVUBHGYAA-UHFFFAOYSA-N
MW411.55 g/mol
LogP1.35
Rot. Bonds6

About N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 110946866) has the molecular formula C22H33N7O and a molecular weight of 411.55 g/mol. Its IUPAC name is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID110946866
Molecular FormulaC22H33N7O
Molecular Weight411.55 g/mol
Exact Mass411.27
IUPAC NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCc1nnc(C/N=C(\NCCCN2CCOCC2)N2CCc3ccccc3C2)n1C
InChIInChI=1S/C22H33N7O/c1-18-25-26-21(27(18)2)16-24-22(23-9-5-10-28-12-14-30-15-13-28)29-11-8-19-6-3-4-7-20(19)17-29/h3-4,6-7H,5,8-17H2,1-2H3,(H,23,24)
InChIKeyOFCGMHVUBHGYAA-UHFFFAOYSA-N
XLogP1.35
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-N-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111210976
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946868
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide
CID 111739020
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-morpholin-4-yl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide
CID 111726993
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(3-phenylpropyl)guanidine
CID 111199312
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732986
N-ethyl-N'-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946829
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(3-morpholin-4-ylpropyl)-1-(2-phenoxyethyl)guanidine
CID 111273765
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418146
1-[2-(2-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111883331
N-ethyl-N'-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947025
(1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea
CID 17090541

Frequently Asked Questions

What is the IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 110946866) is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide is Cc1nnc(C/N=C(\NCCCN2CCOCC2)N2CCc3ccccc3C2)n1C.
What is the InChIKey of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is OFCGMHVUBHGYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O/c1-18-25-26-21(27(18)2)16-24-22(23-9-5-10-28-12-14-30-15-13-28)29-11-8-19-6-3-4-7-20(19)17-29/h3-4,6-7H,5,8-17H2,1-2H3,(H,23,24).
What are the key properties of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 411.55 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 110946866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).