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

C16H27N3O2 — CID 34700937

IUPAC(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(cyclopropylcarbamoyl)propanamide
SMILESC[C@@H](C(=O)NC(=O)NC1CC1)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C16H27N3O2/c1-11(15(20)18-16(21)17-14-6-7-14)19-9-8-12-4-2-3-5-13(12)10-19/h11-14H,2-10H2,1H3,(H2,17,18,20,21)/t11-,12-,13+/m0/s1
InChIKeyYKSYXOUHZNRPLC-RWMBFGLXSA-N
MW293.41 g/mol
LogP1.88
Rot. Bonds3

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

(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(cyclopropylcarbamoyl)propanamide (PubChem CID 34700937) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(cyclopropylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(cyclopropylcarbamoyl)propanamide
PubChem CID34700937
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(cyclopropylcarbamoyl)propanamide
SMILESC[C@@H](C(=O)NC(=O)NC1CC1)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C16H27N3O2/c1-11(15(20)18-16(21)17-14-6-7-14)19-9-8-12-4-2-3-5-13(12)10-19/h11-14H,2-10H2,1H3,(H2,17,18,20,21)/t11-,12-,13+/m0/s1
InChIKeyYKSYXOUHZNRPLC-RWMBFGLXSA-N
XLogP1.88
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)propanamide
CID 11931790
(2R)-N-(cyclopropylcarbamoyl)-2-[(3S)-3-hydroxypiperidin-1-yl]propanamide
CID 94185282
1-[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119906559
(2R)-N-(cyclohexylcarbamoyl)-2-morpholin-4-ylpropanamide
CID 8903762
2-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]-N-cyclopropylpropanamide
CID 60573199
(2S)-2-[(3S)-3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide
CID 100880785
N-(cyclopentylcarbamoyl)-2-[4-(dimethylsulfamoyl)piperazin-1-yl]propanamide
CID 46595351
N-cyclopropyl-2-[3-(methylcarbamoylamino)pyrrolidin-1-yl]propanamide
CID 136531999
ethyl 1-[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 46631177
2-(4-acetylpiperazin-1-yl)-N-cyclopentylpropanamide
CID 123939055
N-(cyclohexylcarbamoyl)-2-(4-phenylpiperidin-1-yl)propanamide
CID 55544187
(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 11939371

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(cyclopropylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(cyclopropylcarbamoyl)propanamide (CID 34700937) is (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(cyclopropylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(cyclopropylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(cyclopropylcarbamoyl)propanamide is C[C@@H](C(=O)NC(=O)NC1CC1)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(cyclopropylcarbamoyl)propanamide?
The InChIKey is YKSYXOUHZNRPLC-RWMBFGLXSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-11(15(20)18-16(21)17-14-6-7-14)19-9-8-12-4-2-3-5-13(12)10-19/h11-14H,2-10H2,1H3,(H2,17,18,20,21)/t11-,12-,13+/m0/s1.
What are the key properties of (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(cyclopropylcarbamoyl)propanamide?
(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(cyclopropylcarbamoyl)propanamide has a molecular weight of 293.41 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(cyclopropylcarbamoyl)propanamide is sourced from PubChem (CID 34700937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).