5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one

C17H25N3O2 — CID 136766210

IUPAC5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CC(=O)N2CCC[C@H]3CCCC[C@@H]32)c(=O)[nH]1
InChIInChI=1S/C17H25N3O2/c1-11-14(17(22)19-12(2)18-11)10-16(21)20-9-5-7-13-6-3-4-8-15(13)20/h13,15H,3-10H2,1-2H3,(H,18,19,22)/t13-,15+/m1/s1
InChIKeyFBDMIXIYRYWEMD-HIFRSBDPSA-N
MW303.41 g/mol
LogP2.11
Rot. Bonds2

About 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one

5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one (PubChem CID 136766210) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
PubChem CID136766210
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CC(=O)N2CCC[C@H]3CCCC[C@@H]32)c(=O)[nH]1
InChIInChI=1S/C17H25N3O2/c1-11-14(17(22)19-12(2)18-11)10-16(21)20-9-5-7-13-6-3-4-8-15(13)20/h13,15H,3-10H2,1-2H3,(H,18,19,22)/t13-,15+/m1/s1
InChIKeyFBDMIXIYRYWEMD-HIFRSBDPSA-N
XLogP2.11
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one (CID 136766210) is 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one is Cc1nc(C)c(CC(=O)N2CCC[C@H]3CCCC[C@@H]32)c(=O)[nH]1.
What is the InChIKey of 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The InChIKey is FBDMIXIYRYWEMD-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-11-14(17(22)19-12(2)18-11)10-16(21)20-9-5-7-13-6-3-4-8-15(13)20/h13,15H,3-10H2,1-2H3,(H,18,19,22)/t13-,15+/m1/s1.
What are the key properties of 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one has a molecular weight of 303.41 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136766210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).