N-[2-(aminomethyl)cyclohexyl]isoquinoline-1-carboxamide;dihydrochloride

C17H23Cl2N3O — CID 119610583

IUPACN-[2-(aminomethyl)cyclohexyl]isoquinoline-1-carboxamide;dihydrochloride
SMILESCl.Cl.NCC1CCCCC1NC(=O)c1nccc2ccccc12
InChIInChI=1S/C17H21N3O.2ClH/c18-11-13-6-2-4-8-15(13)20-17(21)16-14-7-3-1-5-12(14)9-10-19-16;;/h1,3,5,7,9-10,13,15H,2,4,6,8,11,18H2,(H,20,21);2*1H
InChIKeyXMRRKVVKPYABHF-UHFFFAOYSA-N
MW356.30 g/mol
LogP3.33
Rot. Bonds3

About N-[2-(aminomethyl)cyclohexyl]isoquinoline-1-carboxamide;dihydrochloride

N-[2-(aminomethyl)cyclohexyl]isoquinoline-1-carboxamide;dihydrochloride (PubChem CID 119610583) has the molecular formula C17H23Cl2N3O and a molecular weight of 356.30 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]isoquinoline-1-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]isoquinoline-1-carboxamide;dihydrochloride
PubChem CID119610583
Molecular FormulaC17H23Cl2N3O
Molecular Weight356.30 g/mol
Exact Mass355.12
IUPAC NameN-[2-(aminomethyl)cyclohexyl]isoquinoline-1-carboxamide;dihydrochloride
SMILESCl.Cl.NCC1CCCCC1NC(=O)c1nccc2ccccc12
InChIInChI=1S/C17H21N3O.2ClH/c18-11-13-6-2-4-8-15(13)20-17(21)16-14-7-3-1-5-12(14)9-10-19-16;;/h1,3,5,7,9-10,13,15H,2,4,6,8,11,18H2,(H,20,21);2*1H
InChIKeyXMRRKVVKPYABHF-UHFFFAOYSA-N
XLogP3.33
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclohexylmethyl)isoquinoline-1-carboxamide
CID 1438626
N-[2-(aminomethyl)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 119609795
N-[2-(aminomethyl)cyclopentyl]quinoxaline-2-carboxamide;dihydrochloride
CID 119600664
N-[2-(aminomethyl)cyclohexyl]-2-methylbenzamide;hydrochloride
CID 119609179
N-[2-(aminomethyl)cyclohexyl]-1,2-oxazole-3-carboxamide;hydrochloride
CID 119609735
N-[(1S,2R)-2-(aminomethyl)cyclopentyl]benzamide
CID 94903786
N-[[2-(bromomethyl)cyclopentyl]methyl]isoquinoline-1-carboxamide
CID 114317088
N-[2-(aminomethyl)cyclohexyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;dihydrochloride
CID 119612281
N-[2-(aminomethyl)cyclopentyl]-3-propan-2-yloxypyridine-2-carboxamide
CID 119603508
N-[2-(aminomethyl)cyclohexyl]pyrazine-2-carboxamide;dihydrochloride
CID 119611743
N-[2-(aminomethyl)cyclopentyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 119600706
isoquinoline-1-carboxamide;hydrochloride
CID 57458906

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]isoquinoline-1-carboxamide;dihydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]isoquinoline-1-carboxamide;dihydrochloride (CID 119610583) is N-[2-(aminomethyl)cyclohexyl]isoquinoline-1-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]isoquinoline-1-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]isoquinoline-1-carboxamide;dihydrochloride is Cl.Cl.NCC1CCCCC1NC(=O)c1nccc2ccccc12.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]isoquinoline-1-carboxamide;dihydrochloride?
The InChIKey is XMRRKVVKPYABHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O.2ClH/c18-11-13-6-2-4-8-15(13)20-17(21)16-14-7-3-1-5-12(14)9-10-19-16;;/h1,3,5,7,9-10,13,15H,2,4,6,8,11,18H2,(H,20,21);2*1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]isoquinoline-1-carboxamide;dihydrochloride?
N-[2-(aminomethyl)cyclohexyl]isoquinoline-1-carboxamide;dihydrochloride has a molecular weight of 356.30 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]isoquinoline-1-carboxamide;dihydrochloride is sourced from PubChem (CID 119610583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).