(2S)-2-amino-2-cyclohexyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C17H24N2O — CID 23646027

IUPAC(2S)-2-amino-2-cyclohexyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESN[C@H](C(=O)N1CCc2ccccc2C1)C1CCCCC1
InChIInChI=1S/C17H24N2O/c18-16(14-7-2-1-3-8-14)17(20)19-11-10-13-6-4-5-9-15(13)12-19/h4-6,9,14,16H,1-3,7-8,10-12,18H2/t16-/m0/s1
InChIKeyJZWIQUOOJPLTGM-INIZCTEOSA-N
MW272.39 g/mol
LogP2.48
Rot. Bonds2

About (2S)-2-amino-2-cyclohexyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

(2S)-2-amino-2-cyclohexyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 23646027) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is (2S)-2-amino-2-cyclohexyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name(2S)-2-amino-2-cyclohexyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID23646027
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name(2S)-2-amino-2-cyclohexyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESN[C@H](C(=O)N1CCc2ccccc2C1)C1CCCCC1
InChIInChI=1S/C17H24N2O/c18-16(14-7-2-1-3-8-14)17(20)19-11-10-13-6-4-5-9-15(13)12-19/h4-6,9,14,16H,1-3,7-8,10-12,18H2/t16-/m0/s1
InChIKeyJZWIQUOOJPLTGM-INIZCTEOSA-N
XLogP2.48
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-cyclohexyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of (2S)-2-amino-2-cyclohexyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 23646027) is (2S)-2-amino-2-cyclohexyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for (2S)-2-amino-2-cyclohexyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for (2S)-2-amino-2-cyclohexyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is N[C@H](C(=O)N1CCc2ccccc2C1)C1CCCCC1.
What is the InChIKey of (2S)-2-amino-2-cyclohexyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is JZWIQUOOJPLTGM-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24N2O/c18-16(14-7-2-1-3-8-14)17(20)19-11-10-13-6-4-5-9-15(13)12-19/h4-6,9,14,16H,1-3,7-8,10-12,18H2/t16-/m0/s1.
What are the key properties of (2S)-2-amino-2-cyclohexyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
(2S)-2-amino-2-cyclohexyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 272.39 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-cyclohexyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 23646027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).