2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide

C15H28N3O2+ — CID 11931397

IUPAC2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide
SMILESCCCNC(=O)NC(=O)C[NH+]1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C15H27N3O2/c1-2-9-16-15(20)17-14(19)11-18-10-5-7-12-6-3-4-8-13(12)18/h12-13H,2-11H2,1H3,(H2,16,17,19,20)/p+1/t12-,13+/m1/s1
InChIKeyXMZBKWQUOONHNR-OLZOCXBDSA-O
MW282.41 g/mol
LogP0.46
Rot. Bonds4

About 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide

2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide (PubChem CID 11931397) has the molecular formula C15H28N3O2+ and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide
PubChem CID11931397
Molecular FormulaC15H28N3O2+
Molecular Weight282.41 g/mol
Exact Mass282.22
IUPAC Name2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide
SMILESCCCNC(=O)NC(=O)C[NH+]1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C15H27N3O2/c1-2-9-16-15(20)17-14(19)11-18-10-5-7-12-6-3-4-8-13(12)18/h12-13H,2-11H2,1H3,(H2,16,17,19,20)/p+1/t12-,13+/m1/s1
InChIKeyXMZBKWQUOONHNR-OLZOCXBDSA-O
XLogP0.46
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide with MolForge

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Related Compounds

N-(cyclohexylcarbamoyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 16286794
(6S)-1-butyl-6-(cyclohexylmethyl)piperazine-2,3-dione
CID 53299358
N-(cyclohexylmethyl)-3-oxopiperazine-1-carboxamide
CID 128036107
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-(cyclopropylcarbamoyl)propanamide
CID 51111321
N-cyclopropyl-2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoacetamide
CID 102557308
2-[2-Cyclohexylethyl-[2-(methylcarbamoylamino)-2-oxoethyl]amino]acetamide
CID 51107249
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 133867713
1-cyclohexyl-3-[2-(6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]urea
CID 48362386
2-[2-Cyclohexylethyl-[2-(ethylcarbamoylamino)-2-oxoethyl]amino]acetamide
CID 53550327
1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-cyclohexylurea
CID 48121898
N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]-2-methylpropanamide
CID 59205245
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-propan-2-ylurea
CID 66794268

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide?
The IUPAC name of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide (CID 11931397) is 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide?
The canonical SMILES for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide is CCCNC(=O)NC(=O)C[NH+]1CCC[C@H]2CCCC[C@@H]21.
What is the InChIKey of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide?
The InChIKey is XMZBKWQUOONHNR-OLZOCXBDSA-O. The full InChI is InChI=1S/C15H27N3O2/c1-2-9-16-15(20)17-14(19)11-18-10-5-7-12-6-3-4-8-13(12)18/h12-13H,2-11H2,1H3,(H2,16,17,19,20)/p+1/t12-,13+/m1/s1.
What are the key properties of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide?
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide has a molecular weight of 282.41 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide is sourced from PubChem (CID 11931397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).