[(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]urea

C15H27N3O2 — CID 9225449

IUPAC[(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]urea
SMILESCC(C)[C@H](NC(N)=O)C(=O)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C15H27N3O2/c1-10(2)13(17-15(16)20)14(19)18-8-7-11-5-3-4-6-12(11)9-18/h10-13H,3-9H2,1-2H3,(H3,16,17,20)/t11-,12-,13+/m1/s1
InChIKeyFKLMHIYGVUVCPK-UPJWGTAASA-N
MW281.40 g/mol
LogP1.72
Rot. Bonds3

About [(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]urea

[(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]urea (PubChem CID 9225449) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is [(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name[(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]urea
PubChem CID9225449
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name[(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]urea
SMILESCC(C)[C@H](NC(N)=O)C(=O)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C15H27N3O2/c1-10(2)13(17-15(16)20)14(19)18-8-7-11-5-3-4-6-12(11)9-18/h10-13H,3-9H2,1-2H3,(H3,16,17,20)/t11-,12-,13+/m1/s1
InChIKeyFKLMHIYGVUVCPK-UPJWGTAASA-N
XLogP1.72
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]urea?
The IUPAC name of [(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]urea (CID 9225449) is [(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for [(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]urea?
The canonical SMILES for [(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]urea is CC(C)[C@H](NC(N)=O)C(=O)N1CC[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of [(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]urea?
The InChIKey is FKLMHIYGVUVCPK-UPJWGTAASA-N. The full InChI is InChI=1S/C15H27N3O2/c1-10(2)13(17-15(16)20)14(19)18-8-7-11-5-3-4-6-12(11)9-18/h10-13H,3-9H2,1-2H3,(H3,16,17,20)/t11-,12-,13+/m1/s1.
What are the key properties of [(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]urea?
[(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]urea has a molecular weight of 281.40 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 9225449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).