[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone

C16H25N3O2 — CID 50973061

IUPAC[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone
SMILESCCn1ncc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c1C
InChIInChI=1S/C16H25N3O2/c1-3-19-12(2)14(10-17-19)15(20)18-9-8-16(21)7-5-4-6-13(16)11-18/h10,13,21H,3-9,11H2,1-2H3/t13-,16-/m0/s1
InChIKeyVLNHCVRAYQQLRH-BBRMVZONSA-N
MW291.39 g/mol
LogP1.98
Rot. Bonds2

About [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone

[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone (PubChem CID 50973061) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone
PubChem CID50973061
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone
SMILESCCn1ncc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c1C
InChIInChI=1S/C16H25N3O2/c1-3-19-12(2)14(10-17-19)15(20)18-9-8-16(21)7-5-4-6-13(16)11-18/h10,13,21H,3-9,11H2,1-2H3/t13-,16-/m0/s1
InChIKeyVLNHCVRAYQQLRH-BBRMVZONSA-N
XLogP1.98
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone?
The IUPAC name of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone (CID 50973061) is [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone?
The canonical SMILES for [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone is CCn1ncc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c1C.
What is the InChIKey of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone?
The InChIKey is VLNHCVRAYQQLRH-BBRMVZONSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-19-12(2)14(10-17-19)15(20)18-9-8-16(21)7-5-4-6-13(16)11-18/h10,13,21H,3-9,11H2,1-2H3/t13-,16-/m0/s1.
What are the key properties of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone?
[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone has a molecular weight of 291.39 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 50973061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).