N-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]cyclohexanecarboxamide

C17H25N2O+ — CID 6936223

IUPACN-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]cyclohexanecarboxamide
SMILESO=C(NC[C@H]1[NH2+]CCc2ccccc21)C1CCCCC1
InChIInChI=1S/C17H24N2O/c20-17(14-7-2-1-3-8-14)19-12-16-15-9-5-4-6-13(15)10-11-18-16/h4-6,9,14,16,18H,1-3,7-8,10-12H2,(H,19,20)/p+1/t16-/m1/s1
InChIKeyNZUKSVDRTKIQDY-MRXNPFEDSA-O
MW273.40 g/mol
LogP1.54
Rot. Bonds3

About N-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]cyclohexanecarboxamide

N-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]cyclohexanecarboxamide (PubChem CID 6936223) has the molecular formula C17H25N2O+ and a molecular weight of 273.40 g/mol. Its IUPAC name is N-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]cyclohexanecarboxamide
PubChem CID6936223
Molecular FormulaC17H25N2O+
Molecular Weight273.40 g/mol
Exact Mass273.20
IUPAC NameN-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]cyclohexanecarboxamide
SMILESO=C(NC[C@H]1[NH2+]CCc2ccccc21)C1CCCCC1
InChIInChI=1S/C17H24N2O/c20-17(14-7-2-1-3-8-14)19-12-16-15-9-5-4-6-13(15)10-11-18-16/h4-6,9,14,16,18H,1-3,7-8,10-12H2,(H,19,20)/p+1/t16-/m1/s1
InChIKeyNZUKSVDRTKIQDY-MRXNPFEDSA-O
XLogP1.54
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze N-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]cyclohexanecarboxamide with MolForge

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Related Compounds

N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)cyclopentanecarboxamide
CID 70274583
N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperidine-4-carboxamide
CID 119291466
(3R)-1-(pyrrolidine-1-carbonyl)-N-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]piperidine-3-carboxamide
CID 51942286
N-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]cyclopropanecarboxamide
CID 22922689
N-(2,3-dihydro-1H-inden-1-yl)cyclobutanecarboxamide
CID 47129715
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2547241
N-(cyclohexylmethyl)-2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53167592
8-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)bicyclo[3.2.1]octane-3-carboxamide
CID 102560238
N-(3,4-dihydro-2H-quinolin-1-yl)cyclohexanecarboxamide
CID 5028392
N-benzylcyclopentanecarboxamide
CID 835634
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 66408469
N-phenacylcyclohexanecarboxamide
CID 54070217

Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]cyclohexanecarboxamide (CID 6936223) is N-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]cyclohexanecarboxamide is O=C(NC[C@H]1[NH2+]CCc2ccccc21)C1CCCCC1.
What is the InChIKey of N-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]cyclohexanecarboxamide?
The InChIKey is NZUKSVDRTKIQDY-MRXNPFEDSA-O. The full InChI is InChI=1S/C17H24N2O/c20-17(14-7-2-1-3-8-14)19-12-16-15-9-5-4-6-13(15)10-11-18-16/h4-6,9,14,16,18H,1-3,7-8,10-12H2,(H,19,20)/p+1/t16-/m1/s1.
What are the key properties of N-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]cyclohexanecarboxamide?
N-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]cyclohexanecarboxamide has a molecular weight of 273.40 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 6936223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).