3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C19H28N2O — CID 109024411

IUPAC3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESO=C(CCNC1CCCCCC1)N1CCc2ccccc2C1
InChIInChI=1S/C19H28N2O/c22-19(11-13-20-18-9-3-1-2-4-10-18)21-14-12-16-7-5-6-8-17(16)15-21/h5-8,18,20H,1-4,9-15H2
InChIKeyJHOPGWXOWXBWQD-UHFFFAOYSA-N
MW300.45 g/mol
LogP3.27
Rot. Bonds4

About 3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 109024411) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is 3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID109024411
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESO=C(CCNC1CCCCCC1)N1CCc2ccccc2C1
InChIInChI=1S/C19H28N2O/c22-19(11-13-20-18-9-3-1-2-4-10-18)21-14-12-16-7-5-6-8-17(16)15-21/h5-8,18,20H,1-4,9-15H2
InChIKeyJHOPGWXOWXBWQD-UHFFFAOYSA-N
XLogP3.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide
CID 86938834
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
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexanamine
CID 60743974
cyclohexanamine;4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid
CID 66525483
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
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
1-(4-benzylpiperidin-1-yl)-3-(cyclohexylamino)propan-1-one
CID 42695488
N-cyclopentyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108505977
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-2-ylpropan-1-one
CID 62210843
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946

Frequently Asked Questions

What is the IUPAC name of 3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 109024411) is 3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is O=C(CCNC1CCCCCC1)N1CCc2ccccc2C1.
What is the InChIKey of 3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is JHOPGWXOWXBWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O/c22-19(11-13-20-18-9-3-1-2-4-10-18)21-14-12-16-7-5-6-8-17(16)15-21/h5-8,18,20H,1-4,9-15H2.
What are the key properties of 3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 300.45 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 109024411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).