2-cyclohexyl-4-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide

C21H29N3O2 — CID 46185121

IUPAC2-cyclohexyl-4-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide
SMILESCN(C)CCC(C(=O)Nc1ccc2c(=O)[nH]ccc2c1)C1CCCCC1
InChIInChI=1S/C21H29N3O2/c1-24(2)13-11-19(15-6-4-3-5-7-15)21(26)23-17-8-9-18-16(14-17)10-12-22-20(18)25/h8-10,12,14-15,19H,3-7,11,13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyKMYHNKNSSSFMEW-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.61
Rot. Bonds6

About 2-cyclohexyl-4-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide

2-cyclohexyl-4-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide (PubChem CID 46185121) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-cyclohexyl-4-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide.

Molecular Properties

Compound Name2-cyclohexyl-4-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide
PubChem CID46185121
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name2-cyclohexyl-4-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide
SMILESCN(C)CCC(C(=O)Nc1ccc2c(=O)[nH]ccc2c1)C1CCCCC1
InChIInChI=1S/C21H29N3O2/c1-24(2)13-11-19(15-6-4-3-5-7-15)21(26)23-17-8-9-18-16(14-17)10-12-22-20(18)25/h8-10,12,14-15,19H,3-7,11,13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyKMYHNKNSSSFMEW-UHFFFAOYSA-N
XLogP3.61
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-oxo-2H-isoquinolin-6-yl)cyclohexanecarboxamide
CID 152967795
2-fluoro-N-(1-oxo-2H-isoquinolin-6-yl)-2-pyrrolidin-3-ylacetamide
CID 167977687
(2S)-2-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)-2-thiophen-3-ylacetamide
CID 86270580
2-amino-N-(1-oxo-2H-isoquinolin-6-yl)-2-phenylacetamide
CID 68873416
N-(1-oxo-2H-isoquinolin-6-yl)-2-(5-oxopyrrolidin-2-yl)acetamide
CID 155952939
6-(1-cyclopentylethyl)-2H-isoquinolin-1-one
CID 146431995
N,N-dimethylcyclohexanamine;6-hydroxy-2H-isoquinolin-1-one
CID 143626581
6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one
CID 68593098
6-amino-2H-isoquinolin-1-one;N-methylcyclohexanamine
CID 143705474
2-[1-(aminomethyl)cyclopropyl]-N-(1-oxo-2H-isoquinolin-6-yl)acetamide
CID 155952448
6-(azepan-4-ylamino)-2H-isoquinolin-1-one
CID 59290710
2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-cyclohexylpropanamide
CID 68873926

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide?
The IUPAC name of 2-cyclohexyl-4-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide (CID 46185121) is 2-cyclohexyl-4-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide.
What is the SMILES notation for 2-cyclohexyl-4-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide?
The canonical SMILES for 2-cyclohexyl-4-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide is CN(C)CCC(C(=O)Nc1ccc2c(=O)[nH]ccc2c1)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-4-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide?
The InChIKey is KMYHNKNSSSFMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-24(2)13-11-19(15-6-4-3-5-7-15)21(26)23-17-8-9-18-16(14-17)10-12-22-20(18)25/h8-10,12,14-15,19H,3-7,11,13H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 2-cyclohexyl-4-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide?
2-cyclohexyl-4-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide has a molecular weight of 355.48 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide is sourced from PubChem (CID 46185121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).