cyclohexanamine;4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid

C19H28N2O3 — CID 66525483

IUPACcyclohexanamine;4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid
SMILESNC1CCCCC1.O=C(O)CCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H15NO3.C6H13N/c15-12(5-6-13(16)17)14-8-7-10-3-1-2-4-11(10)9-14;7-6-4-2-1-3-5-6/h1-4H,5-9H2,(H,16,17);6H,1-5,7H2
InChIKeyICSFFZBHUDGLRL-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.71
Rot. Bonds3

About cyclohexanamine;4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid

cyclohexanamine;4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid (PubChem CID 66525483) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is cyclohexanamine;4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Namecyclohexanamine;4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid
PubChem CID66525483
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Namecyclohexanamine;4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid
SMILESNC1CCCCC1.O=C(O)CCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H15NO3.C6H13N/c15-12(5-6-13(16)17)14-8-7-10-3-1-2-4-11(10)9-14;7-6-4-2-1-3-5-6/h1-4H,5-9H2,(H,16,17);6H,1-5,7H2
InChIKeyICSFFZBHUDGLRL-UHFFFAOYSA-N
XLogP2.71
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
CID 170265341
2-(4-aminopiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 43556488
3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024411
dicyclohexyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium
CID 2105503
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropan-1-one
CID 110688293
2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 81491436
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-2-ylpropan-1-one
CID 62210843
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 43466454
3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid
CID 56992670
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566

Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid?
The IUPAC name of cyclohexanamine;4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid (CID 66525483) is cyclohexanamine;4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for cyclohexanamine;4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid?
The canonical SMILES for cyclohexanamine;4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid is NC1CCCCC1.O=C(O)CCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of cyclohexanamine;4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid?
The InChIKey is ICSFFZBHUDGLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3.C6H13N/c15-12(5-6-13(16)17)14-8-7-10-3-1-2-4-11(10)9-14;7-6-4-2-1-3-5-6/h1-4H,5-9H2,(H,16,17);6H,1-5,7H2.
What are the key properties of cyclohexanamine;4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid?
cyclohexanamine;4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid has a molecular weight of 332.44 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 66525483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).