[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methoxypyrimidin-4-yl)methanone

C15H21N3O2 — CID 136586640

IUPAC[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methoxypyrimidin-4-yl)methanone
SMILESCOc1nccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)n1
InChIInChI=1S/C15H21N3O2/c1-20-15-16-9-8-12(17-15)14(19)18-10-4-6-11-5-2-3-7-13(11)18/h8-9,11,13H,2-7,10H2,1H3/t11-,13-/m0/s1
InChIKeyVADPJQHCLJCHFZ-AAEUAGOBSA-N
MW275.35 g/mol
LogP2.28
Rot. Bonds2

About [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methoxypyrimidin-4-yl)methanone

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methoxypyrimidin-4-yl)methanone (PubChem CID 136586640) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methoxypyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methoxypyrimidin-4-yl)methanone
PubChem CID136586640
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methoxypyrimidin-4-yl)methanone
SMILESCOc1nccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)n1
InChIInChI=1S/C15H21N3O2/c1-20-15-16-9-8-12(17-15)14(19)18-10-4-6-11-5-2-3-7-13(11)18/h8-9,11,13H,2-7,10H2,1H3/t11-,13-/m0/s1
InChIKeyVADPJQHCLJCHFZ-AAEUAGOBSA-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 [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methoxypyrimidin-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methoxypyrimidin-4-yl)methanone?
The IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methoxypyrimidin-4-yl)methanone (CID 136586640) is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methoxypyrimidin-4-yl)methanone.
What is the SMILES notation for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methoxypyrimidin-4-yl)methanone?
The canonical SMILES for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methoxypyrimidin-4-yl)methanone is COc1nccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)n1.
What is the InChIKey of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methoxypyrimidin-4-yl)methanone?
The InChIKey is VADPJQHCLJCHFZ-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-20-15-16-9-8-12(17-15)14(19)18-10-4-6-11-5-2-3-7-13(11)18/h8-9,11,13H,2-7,10H2,1H3/t11-,13-/m0/s1.
What are the key properties of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methoxypyrimidin-4-yl)methanone?
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methoxypyrimidin-4-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 [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methoxypyrimidin-4-yl)methanone is sourced from PubChem (CID 136586640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).