1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-methylurea

C13H23N3O2 — CID 9490080

IUPAC1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-methylurea
SMILESCN(CC(=O)N1CC[C@@H]2CCCC[C@H]2C1)C(N)=O
InChIInChI=1S/C13H23N3O2/c1-15(13(14)18)9-12(17)16-7-6-10-4-2-3-5-11(10)8-16/h10-11H,2-9H2,1H3,(H2,14,18)/t10-,11-/m0/s1
InChIKeyHMRUVISKSYUXGO-QWRGUYRKSA-N
MW253.35 g/mol
LogP1.04
Rot. Bonds2

About 1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-methylurea

1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-methylurea (PubChem CID 9490080) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-methylurea.

Molecular Properties

Compound Name1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-methylurea
PubChem CID9490080
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-methylurea
SMILESCN(CC(=O)N1CC[C@@H]2CCCC[C@H]2C1)C(N)=O
InChIInChI=1S/C13H23N3O2/c1-15(13(14)18)9-12(17)16-7-6-10-4-2-3-5-11(10)8-16/h10-11H,2-9H2,1H3,(H2,14,18)/t10-,11-/m0/s1
InChIKeyHMRUVISKSYUXGO-QWRGUYRKSA-N
XLogP1.04
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-methylurea with MolForge

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Related Compounds

1-(3-cyclohexylpyrrolidin-1-yl)-2-(N-methylanilino)ethanone
CID 154783657
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675
1-[2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-methylurea
CID 119064064
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromopropan-1-one
CID 66795198
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-ethoxyethanone
CID 95358475
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 43620418
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(tert-butylamino)ethanone
CID 113220942
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenyl)ethanone
CID 43620094
6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid
CID 43620227
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(methylamino)butan-1-one
CID 54924244
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopropan-1-one
CID 43620385
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-aminocyclopropyl)methanone
CID 65466572

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-methylurea?
The IUPAC name of 1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-methylurea (CID 9490080) is 1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-methylurea.
What is the SMILES notation for 1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-methylurea?
The canonical SMILES for 1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-methylurea is CN(CC(=O)N1CC[C@@H]2CCCC[C@H]2C1)C(N)=O.
What is the InChIKey of 1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-methylurea?
The InChIKey is HMRUVISKSYUXGO-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-15(13(14)18)9-12(17)16-7-6-10-4-2-3-5-11(10)8-16/h10-11H,2-9H2,1H3,(H2,14,18)/t10-,11-/m0/s1.
What are the key properties of 1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-methylurea?
1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-methylurea has a molecular weight of 253.35 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-methylurea is sourced from PubChem (CID 9490080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).