(8aS)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3-dihydroisoquinolin-6-one

C17H18N4O — CID 153279219

IUPAC(8aS)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3-dihydroisoquinolin-6-one
SMILES[C-]#[N+]C1=C[C@]2(C)CN(c3ncccn3)CC=C2C(C)(C)C1=O
InChIInChI=1S/C17H18N4O/c1-16(2)13-6-9-21(15-19-7-5-8-20-15)11-17(13,3)10-12(18-4)14(16)22/h5-8,10H,9,11H2,1-3H3/t17-/m1/s1
InChIKeyZKVLKUNQGHWHEK-QGZVFWFLSA-N
MW294.36 g/mol
LogP2.64
Rot. Bonds1

About (8aS)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3-dihydroisoquinolin-6-one

(8aS)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3-dihydroisoquinolin-6-one (PubChem CID 153279219) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is (8aS)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3-dihydroisoquinolin-6-one.

Molecular Properties

Compound Name(8aS)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3-dihydroisoquinolin-6-one
PubChem CID153279219
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name(8aS)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3-dihydroisoquinolin-6-one
SMILES[C-]#[N+]C1=C[C@]2(C)CN(c3ncccn3)CC=C2C(C)(C)C1=O
InChIInChI=1S/C17H18N4O/c1-16(2)13-6-9-21(15-19-7-5-8-20-15)11-17(13,3)10-12(18-4)14(16)22/h5-8,10H,9,11H2,1-3H3/t17-/m1/s1
InChIKeyZKVLKUNQGHWHEK-QGZVFWFLSA-N
XLogP2.64
TPSA50.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8aS)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3-dihydroisoquinolin-6-one with MolForge

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Related Compounds

(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3,4,4a-tetrahydroisoquinolin-6-one
CID 153279252
(8aS)-8a-(3-fluorophenyl)-7-isocyano-2,5,5-trimethyl-3H-isoquinoline-1,6-dione
CID 153279168
(8aS)-2-cyclopropyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione
CID 153279138
2-(3-methoxy-3-methylazetidin-1-yl)pyrimidine
CID 126988726
2-methyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one
CID 175822956
[(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 41138717
2-[3-(chloromethyl)-3-methylpyrrolidin-1-yl]pyrimidine
CID 130934211
2-methyl-7-pyrimidin-2-yl-2,7-diazaspiro[3.5]nonane
CID 171070249
2,8-di(pyrimidin-2-yl)-2,8-diazaspiro[4.5]decane
CID 97369995
ethane;2-(4-methylpiperazin-1-yl)pyrimidine
CID 143004762
8,8-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 14097164
methyl-(7-pyrimidin-2-yl-2,7-diazaspiro[3.5]nonan-2-yl)phosphane
CID 171070043

Frequently Asked Questions

What is the IUPAC name of (8aS)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3-dihydroisoquinolin-6-one?
The IUPAC name of (8aS)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3-dihydroisoquinolin-6-one (CID 153279219) is (8aS)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3-dihydroisoquinolin-6-one.
What is the SMILES notation for (8aS)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3-dihydroisoquinolin-6-one?
The canonical SMILES for (8aS)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3-dihydroisoquinolin-6-one is [C-]#[N+]C1=C[C@]2(C)CN(c3ncccn3)CC=C2C(C)(C)C1=O.
What is the InChIKey of (8aS)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3-dihydroisoquinolin-6-one?
The InChIKey is ZKVLKUNQGHWHEK-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H18N4O/c1-16(2)13-6-9-21(15-19-7-5-8-20-15)11-17(13,3)10-12(18-4)14(16)22/h5-8,10H,9,11H2,1-3H3/t17-/m1/s1.
What are the key properties of (8aS)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3-dihydroisoquinolin-6-one?
(8aS)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3-dihydroisoquinolin-6-one has a molecular weight of 294.36 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3-dihydroisoquinolin-6-one is sourced from PubChem (CID 153279219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).