(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)propanamide

C15H27N3O2 — CID 11931790

IUPAC(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)[C@@H](C)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C15H27N3O2/c1-3-16-15(20)17-14(19)11(2)18-9-8-12-6-4-5-7-13(12)10-18/h11-13H,3-10H2,1-2H3,(H2,16,17,19,20)/t11-,12+,13-/m1/s1
InChIKeyVOMLNBIKGLAHPU-FRRDWIJNSA-N
MW281.40 g/mol
LogP1.73
Rot. Bonds3

About (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)propanamide

(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)propanamide (PubChem CID 11931790) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)propanamide
PubChem CID11931790
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)[C@@H](C)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C15H27N3O2/c1-3-16-15(20)17-14(19)11(2)18-9-8-12-6-4-5-7-13(12)10-18/h11-13H,3-10H2,1-2H3,(H2,16,17,19,20)/t11-,12+,13-/m1/s1
InChIKeyVOMLNBIKGLAHPU-FRRDWIJNSA-N
XLogP1.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)propanamide with MolForge

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Related Compounds

(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(cyclopropylcarbamoyl)propanamide
CID 34700937
2-(3-aminopyrrolidin-1-yl)-N-(ethylcarbamoyl)propanamide;hydrochloride
CID 119917700
(2S)-2-[(3S)-3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide
CID 100880785
N-(ethylcarbamoyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 46614180
N-(ethylcarbamoyl)-2-[3-(hydroxymethyl)piperidin-1-yl]propanamide
CID 60638694
2-(4-amino-3-ethylpiperidin-1-yl)-N-(ethylcarbamoyl)propanamide
CID 81460901
(2R)-2-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]-N-(ethylcarbamoyl)propanamide
CID 95269319
N-(ethylcarbamoyl)-2-(3-hydroxyazetidin-1-yl)propanamide
CID 63282323
2-[3-(2-aminoethyl)piperidin-1-yl]-N-(ethylcarbamoyl)propanamide
CID 63763714
(3S)-N-cyclohexyl-1-[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 52508761
methyl 1-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxylate
CID 60638894
2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-(ethylcarbamoyl)propanamide
CID 51094827

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)propanamide?
The IUPAC name of (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)propanamide (CID 11931790) is (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)propanamide.
What is the SMILES notation for (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)propanamide?
The canonical SMILES for (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)propanamide is CCNC(=O)NC(=O)[C@@H](C)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)propanamide?
The InChIKey is VOMLNBIKGLAHPU-FRRDWIJNSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-3-16-15(20)17-14(19)11(2)18-9-8-12-6-4-5-7-13(12)10-18/h11-13H,3-10H2,1-2H3,(H2,16,17,19,20)/t11-,12+,13-/m1/s1.
What are the key properties of (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)propanamide?
(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)propanamide has a molecular weight of 281.40 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)propanamide is sourced from PubChem (CID 11931790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).