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

C20H22N4O — CID 166949632

IUPAC(5S)-N-(2-imidazo[1,5-b]isoquinolin-5-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)(NC(=O)C1C2CNC[C@@H]21)c1c2ccccc2cc2cncn12
InChIInChI=1S/C20H22N4O/c1-20(2,23-19(25)17-15-9-21-10-16(15)17)18-14-6-4-3-5-12(14)7-13-8-22-11-24(13)18/h3-8,11,15-17,21H,9-10H2,1-2H3,(H,23,25)/t15-,16?,17?/m0/s1
InChIKeySHPGSIJBOAMASZ-GTPINHCMSA-N
MW334.42 g/mol
LogP2.30
Rot. Bonds3

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

(5S)-N-(2-imidazo[1,5-b]isoquinolin-5-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 166949632) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is (5S)-N-(2-imidazo[1,5-b]isoquinolin-5-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name(5S)-N-(2-imidazo[1,5-b]isoquinolin-5-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID166949632
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name(5S)-N-(2-imidazo[1,5-b]isoquinolin-5-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)(NC(=O)C1C2CNC[C@@H]21)c1c2ccccc2cc2cncn12
InChIInChI=1S/C20H22N4O/c1-20(2,23-19(25)17-15-9-21-10-16(15)17)18-14-6-4-3-5-12(14)7-13-8-22-11-24(13)18/h3-8,11,15-17,21H,9-10H2,1-2H3,(H,23,25)/t15-,16?,17?/m0/s1
InChIKeySHPGSIJBOAMASZ-GTPINHCMSA-N
XLogP2.30
TPSA58.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-(2-imidazo[1,5-b]isoquinolin-5-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of (5S)-N-(2-imidazo[1,5-b]isoquinolin-5-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 166949632) is (5S)-N-(2-imidazo[1,5-b]isoquinolin-5-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for (5S)-N-(2-imidazo[1,5-b]isoquinolin-5-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for (5S)-N-(2-imidazo[1,5-b]isoquinolin-5-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide is CC(C)(NC(=O)C1C2CNC[C@@H]21)c1c2ccccc2cc2cncn12.
What is the InChIKey of (5S)-N-(2-imidazo[1,5-b]isoquinolin-5-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is SHPGSIJBOAMASZ-GTPINHCMSA-N. The full InChI is InChI=1S/C20H22N4O/c1-20(2,23-19(25)17-15-9-21-10-16(15)17)18-14-6-4-3-5-12(14)7-13-8-22-11-24(13)18/h3-8,11,15-17,21H,9-10H2,1-2H3,(H,23,25)/t15-,16?,17?/m0/s1.
What are the key properties of (5S)-N-(2-imidazo[1,5-b]isoquinolin-5-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
(5S)-N-(2-imidazo[1,5-b]isoquinolin-5-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(2-imidazo[1,5-b]isoquinolin-5-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 166949632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).