[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-methoxypyridazin-3-yl)methanone

C15H21N3O2 — CID 100893285

IUPAC[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-methoxypyridazin-3-yl)methanone
SMILESCOc1ccc(C(=O)N2[C@H](C)C[C@H]3CCCC[C@H]32)nn1
InChIInChI=1S/C15H21N3O2/c1-10-9-11-5-3-4-6-13(11)18(10)15(19)12-7-8-14(20-2)17-16-12/h7-8,10-11,13H,3-6,9H2,1-2H3/t10-,11-,13-/m1/s1
InChIKeyZWMLFKFFQVHZQD-NQBHXWOUSA-N
MW275.35 g/mol
LogP2.28
Rot. Bonds2

About [(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-methoxypyridazin-3-yl)methanone

[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-methoxypyridazin-3-yl)methanone (PubChem CID 100893285) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is [(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-methoxypyridazin-3-yl)methanone.

Molecular Properties

Compound Name[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-methoxypyridazin-3-yl)methanone
PubChem CID100893285
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-methoxypyridazin-3-yl)methanone
SMILESCOc1ccc(C(=O)N2[C@H](C)C[C@H]3CCCC[C@H]32)nn1
InChIInChI=1S/C15H21N3O2/c1-10-9-11-5-3-4-6-13(11)18(10)15(19)12-7-8-14(20-2)17-16-12/h7-8,10-11,13H,3-6,9H2,1-2H3/t10-,11-,13-/m1/s1
InChIKeyZWMLFKFFQVHZQD-NQBHXWOUSA-N
XLogP2.28
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-methoxypyridazin-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-methoxypyridazin-3-yl)methanone?
The IUPAC name of [(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-methoxypyridazin-3-yl)methanone (CID 100893285) is [(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-methoxypyridazin-3-yl)methanone.
What is the SMILES notation for [(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-methoxypyridazin-3-yl)methanone?
The canonical SMILES for [(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-methoxypyridazin-3-yl)methanone is COc1ccc(C(=O)N2[C@H](C)C[C@H]3CCCC[C@H]32)nn1.
What is the InChIKey of [(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-methoxypyridazin-3-yl)methanone?
The InChIKey is ZWMLFKFFQVHZQD-NQBHXWOUSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-10-9-11-5-3-4-6-13(11)18(10)15(19)12-7-8-14(20-2)17-16-12/h7-8,10-11,13H,3-6,9H2,1-2H3/t10-,11-,13-/m1/s1.
What are the key properties of [(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-methoxypyridazin-3-yl)methanone?
[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-methoxypyridazin-3-yl)methanone has a molecular weight of 275.35 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-methoxypyridazin-3-yl)methanone is sourced from PubChem (CID 100893285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).