N-[(1R,3R,5R)-3-(8-cyanoquinoxalin-5-yl)-5-methylcyclohexyl]-3,3-dimethylbutanamide

C22H28N4O — CID 134237270

IUPACN-[(1R,3R,5R)-3-(8-cyanoquinoxalin-5-yl)-5-methylcyclohexyl]-3,3-dimethylbutanamide
SMILESC[C@H]1C[C@@H](NC(=O)CC(C)(C)C)C[C@H](c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C22H28N4O/c1-14-9-16(11-17(10-14)26-19(27)12-22(2,3)4)18-6-5-15(13-23)20-21(18)25-8-7-24-20/h5-8,14,16-17H,9-12H2,1-4H3,(H,26,27)/t14-,16-,17-/m1/s1
InChIKeyBTKADDCAQUMBQB-DJIMGWMZSA-N
MW364.49 g/mol
LogP4.33
Rot. Bonds3

About N-[(1R,3R,5R)-3-(8-cyanoquinoxalin-5-yl)-5-methylcyclohexyl]-3,3-dimethylbutanamide

N-[(1R,3R,5R)-3-(8-cyanoquinoxalin-5-yl)-5-methylcyclohexyl]-3,3-dimethylbutanamide (PubChem CID 134237270) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is N-[(1R,3R,5R)-3-(8-cyanoquinoxalin-5-yl)-5-methylcyclohexyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(1R,3R,5R)-3-(8-cyanoquinoxalin-5-yl)-5-methylcyclohexyl]-3,3-dimethylbutanamide
PubChem CID134237270
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC NameN-[(1R,3R,5R)-3-(8-cyanoquinoxalin-5-yl)-5-methylcyclohexyl]-3,3-dimethylbutanamide
SMILESC[C@H]1C[C@@H](NC(=O)CC(C)(C)C)C[C@H](c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C22H28N4O/c1-14-9-16(11-17(10-14)26-19(27)12-22(2,3)4)18-6-5-15(13-23)20-21(18)25-8-7-24-20/h5-8,14,16-17H,9-12H2,1-4H3,(H,26,27)/t14-,16-,17-/m1/s1
InChIKeyBTKADDCAQUMBQB-DJIMGWMZSA-N
XLogP4.33
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R,5R)-3-(8-cyanoquinoxalin-5-yl)-5-methylcyclohexyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(1R,3R,5R)-3-(8-cyanoquinoxalin-5-yl)-5-methylcyclohexyl]-3,3-dimethylbutanamide (CID 134237270) is N-[(1R,3R,5R)-3-(8-cyanoquinoxalin-5-yl)-5-methylcyclohexyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(1R,3R,5R)-3-(8-cyanoquinoxalin-5-yl)-5-methylcyclohexyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(1R,3R,5R)-3-(8-cyanoquinoxalin-5-yl)-5-methylcyclohexyl]-3,3-dimethylbutanamide is C[C@H]1C[C@@H](NC(=O)CC(C)(C)C)C[C@H](c2ccc(C#N)c3nccnc23)C1.
What is the InChIKey of N-[(1R,3R,5R)-3-(8-cyanoquinoxalin-5-yl)-5-methylcyclohexyl]-3,3-dimethylbutanamide?
The InChIKey is BTKADDCAQUMBQB-DJIMGWMZSA-N. The full InChI is InChI=1S/C22H28N4O/c1-14-9-16(11-17(10-14)26-19(27)12-22(2,3)4)18-6-5-15(13-23)20-21(18)25-8-7-24-20/h5-8,14,16-17H,9-12H2,1-4H3,(H,26,27)/t14-,16-,17-/m1/s1.
What are the key properties of N-[(1R,3R,5R)-3-(8-cyanoquinoxalin-5-yl)-5-methylcyclohexyl]-3,3-dimethylbutanamide?
N-[(1R,3R,5R)-3-(8-cyanoquinoxalin-5-yl)-5-methylcyclohexyl]-3,3-dimethylbutanamide has a molecular weight of 364.49 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R,5R)-3-(8-cyanoquinoxalin-5-yl)-5-methylcyclohexyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 134237270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).