(3R)-3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one

C19H22N2O — CID 16736385

IUPAC(3R)-3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one
SMILESN[C@@H](CC(=O)N1CCc2ccccc2C1)Cc1ccccc1
InChIInChI=1S/C19H22N2O/c20-18(12-15-6-2-1-3-7-15)13-19(22)21-11-10-16-8-4-5-9-17(16)14-21/h1-9,18H,10-14,20H2/t18-/m1/s1
InChIKeyLCSFGQOAROKCIM-GOSISDBHSA-N
MW294.40 g/mol
LogP2.53
Rot. Bonds4

About (3R)-3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one

(3R)-3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one (PubChem CID 16736385) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is (3R)-3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one
PubChem CID16736385
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name(3R)-3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one
SMILESN[C@@H](CC(=O)N1CCc2ccccc2C1)Cc1ccccc1
InChIInChI=1S/C19H22N2O/c20-18(12-15-6-2-1-3-7-15)13-19(22)21-11-10-16-8-4-5-9-17(16)14-21/h1-9,18H,10-14,20H2/t18-/m1/s1
InChIKeyLCSFGQOAROKCIM-GOSISDBHSA-N
XLogP2.53
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one?
The IUPAC name of (3R)-3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one (CID 16736385) is (3R)-3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one.
What is the SMILES notation for (3R)-3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one?
The canonical SMILES for (3R)-3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one is N[C@@H](CC(=O)N1CCc2ccccc2C1)Cc1ccccc1.
What is the InChIKey of (3R)-3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one?
The InChIKey is LCSFGQOAROKCIM-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22N2O/c20-18(12-15-6-2-1-3-7-15)13-19(22)21-11-10-16-8-4-5-9-17(16)14-21/h1-9,18H,10-14,20H2/t18-/m1/s1.
What are the key properties of (3R)-3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one?
(3R)-3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one has a molecular weight of 294.40 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one is sourced from PubChem (CID 16736385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).