(1R,5S)-N-(2-isoquinolin-3-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

C18H21N3O — CID 86293694

IUPAC(1R,5S)-N-(2-isoquinolin-3-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)(NC(=O)C1[C@H]2CNC[C@@H]12)c1cc2ccccc2cn1
InChIInChI=1S/C18H21N3O/c1-18(2,21-17(22)16-13-9-19-10-14(13)16)15-7-11-5-3-4-6-12(11)8-20-15/h3-8,13-14,16,19H,9-10H2,1-2H3,(H,21,22)/t13-,14+,16?
InChIKeyANNRUMBWUCOOHI-MZBDJJRSSA-N
MW295.39 g/mol
LogP2.05
Rot. Bonds3

About (1R,5S)-N-(2-isoquinolin-3-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

(1R,5S)-N-(2-isoquinolin-3-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 86293694) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is (1R,5S)-N-(2-isoquinolin-3-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-(2-isoquinolin-3-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID86293694
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name(1R,5S)-N-(2-isoquinolin-3-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)(NC(=O)C1[C@H]2CNC[C@@H]12)c1cc2ccccc2cn1
InChIInChI=1S/C18H21N3O/c1-18(2,21-17(22)16-13-9-19-10-14(13)16)15-7-11-5-3-4-6-12(11)8-20-15/h3-8,13-14,16,19H,9-10H2,1-2H3,(H,21,22)/t13-,14+,16?
InChIKeyANNRUMBWUCOOHI-MZBDJJRSSA-N
XLogP2.05
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-(2-isoquinolin-3-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of (1R,5S)-N-(2-isoquinolin-3-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 86293694) is (1R,5S)-N-(2-isoquinolin-3-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for (1R,5S)-N-(2-isoquinolin-3-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for (1R,5S)-N-(2-isoquinolin-3-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide is CC(C)(NC(=O)C1[C@H]2CNC[C@@H]12)c1cc2ccccc2cn1.
What is the InChIKey of (1R,5S)-N-(2-isoquinolin-3-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is ANNRUMBWUCOOHI-MZBDJJRSSA-N. The full InChI is InChI=1S/C18H21N3O/c1-18(2,21-17(22)16-13-9-19-10-14(13)16)15-7-11-5-3-4-6-12(11)8-20-15/h3-8,13-14,16,19H,9-10H2,1-2H3,(H,21,22)/t13-,14+,16?.
What are the key properties of (1R,5S)-N-(2-isoquinolin-3-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
(1R,5S)-N-(2-isoquinolin-3-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 295.39 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-(2-isoquinolin-3-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 86293694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).