3-[[3-[(1S,1aR,6bS)-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one

C21H17N5O3 — CID 159349630

IUPAC3-[[3-[(1S,1aR,6bS)-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
SMILESCc1cccc2c1O[C@H]1[C@H](c3noc(Cn4cnc5nccc(C)c5c4=O)n3)[C@@H]21
InChIInChI=1S/C21H17N5O3/c1-10-6-7-22-19-14(10)21(27)26(9-23-19)8-13-24-20(25-29-13)16-15-12-5-3-4-11(2)17(12)28-18(15)16/h3-7,9,15-16,18H,8H2,1-2H3/t15-,16-,18-/m1/s1
InChIKeyVGQKXULDHPJYJI-JFIYKMOQSA-N
MW387.40 g/mol
LogP2.48
Rot. Bonds3

About 3-[[3-[(1S,1aR,6bS)-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one

3-[[3-[(1S,1aR,6bS)-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one (PubChem CID 159349630) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 3-[[3-[(1S,1aR,6bS)-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[3-[(1S,1aR,6bS)-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
PubChem CID159349630
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name3-[[3-[(1S,1aR,6bS)-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
SMILESCc1cccc2c1O[C@H]1[C@H](c3noc(Cn4cnc5nccc(C)c5c4=O)n3)[C@@H]21
InChIInChI=1S/C21H17N5O3/c1-10-6-7-22-19-14(10)21(27)26(9-23-19)8-13-24-20(25-29-13)16-15-12-5-3-4-11(2)17(12)28-18(15)16/h3-7,9,15-16,18H,8H2,1-2H3/t15-,16-,18-/m1/s1
InChIKeyVGQKXULDHPJYJI-JFIYKMOQSA-N
XLogP2.48
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[3-[(1S,1aR,6bS)-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-[[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
CID 142422013
3-[[3-[3-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
CID 142421662
tert-butyl (1R,5S)-6-[5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 153307073
ethane;3-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
CID 142421862
3-[[3-[3-(3-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
CID 142421731
3-[[3-(3-hydroxy-3-naphthalen-2-ylcyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
CID 142421634
3-[[3-[3-[4-(difluoromethoxy)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
CID 142421618
5-methyl-3-[[3-[[(5R,6S)-3-phenyl-1-tricyclo[3.1.0.02,6]hex-2-enyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one
CID 154985072
1-[[3-(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 142422923
3-[[3-[(1S,1aR,6bS)-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;1-[[3-[(1R,5S)-3-[3-chloro-5-(1-methylpyrazol-4-yl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-4-oxopyrido[2,3-d]pyrimidine-7-carbonitrile;3-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;6-[[3-[(1S,5R)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyridazin-5-one;3-[[3-[(1R,5R,6S)-3-(4-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one
CID 159349629
1-[[3-[(1R,5R,6R)-3-(2-fluoro-3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 159766617
7-methyl-1-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
CID 158586253

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(1S,1aR,6bS)-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[3-[(1S,1aR,6bS)-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one (CID 159349630) is 3-[[3-[(1S,1aR,6bS)-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[3-[(1S,1aR,6bS)-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[3-[(1S,1aR,6bS)-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one is Cc1cccc2c1O[C@H]1[C@H](c3noc(Cn4cnc5nccc(C)c5c4=O)n3)[C@@H]21.
What is the InChIKey of 3-[[3-[(1S,1aR,6bS)-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one?
The InChIKey is VGQKXULDHPJYJI-JFIYKMOQSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-10-6-7-22-19-14(10)21(27)26(9-23-19)8-13-24-20(25-29-13)16-15-12-5-3-4-11(2)17(12)28-18(15)16/h3-7,9,15-16,18H,8H2,1-2H3/t15-,16-,18-/m1/s1.
What are the key properties of 3-[[3-[(1S,1aR,6bS)-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one?
3-[[3-[(1S,1aR,6bS)-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one has a molecular weight of 387.40 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(1S,1aR,6bS)-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 159349630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).