3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-5-(chloromethyl)-1,2,4-oxadiazole;3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;3-[[3-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one

C63H52ClN15O6 — CID 160814494

About 3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-5-(chloromethyl)-1,2,4-oxadiazole;3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;3-[[3-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one

3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-5-(chloromethyl)-1,2,4-oxadiazole;3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;3-[[3-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 160814494) has the molecular formula C63H52ClN15O6 and a molecular weight of 1150.66 g/mol. Its IUPAC name is 3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-5-(chloromethyl)-1,2,4-oxadiazole;3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;3-[[3-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-5-(chloromethyl)-1,2,4-oxadiazole;3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;3-[[3-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one
• PubChem CID: 160814494
• Molecular Formula: C63H52ClN15O6
• Molecular Weight: 1150.66 g/mol
• Exact Mass: 1149.39
• IUPAC Name: 3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-5-(chloromethyl)-1,2,4-oxadiazole;3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;3-[[3-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one
• SMILES: Cc1ccnc2nc[nH]c(=O)c12.Cc1ccnc2ncn(Cc3nc([C@@H]4[C@H]5Cc6ccccc6[C@H]54)no3)c(=O)c12.Cc1ccnc2ncn(Cc3nc([C@H]4[C@@H]5Cc6ccccc6[C@@H]54)no3)c(=O)c12.ClCc1nc([C@H]2[C@@H]3Cc4ccccc4[C@@H]32)no1
• InChI: InChI=1S/2C21H17N5O2.C13H11ClN2O.C8H7N3O/c2*1-11-6-7-22-19-16(11)21(27)26(10-23-19)9-15-24-20(25-28-15)18-14-8-12-4-2-3-5-13(12)17(14)18;14-6-10-15-13(16-17-10)12-9-5-7-3-1-2-4-8(7)11(9)12;1-5-2-3-9-7-6(5)8(12)11-4-10-7/h2*2-7,10,14,17-18H,8-9H2,1H3;1-4,9,11-12H,5-6H2;2-4H,1H3,(H,9,10,11,12)/t2*14-,17+,18+;9-,11+,12+;/m101./s1
• InChIKey: SESNYEPRSLAVBX-KERWGINKSA-N
• XLogP: 8.66
• TPSA: 270.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.66
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-5-(chloromethyl)-1,2,4-oxadiazole;3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;3-[[3-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-5-(chloromethyl)-1,2,4-oxadiazole;3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;3-[[3-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one (CID 160814494) is 3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-5-(chloromethyl)-1,2,4-oxadiazole;3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;3-[[3-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-5-(chloromethyl)-1,2,4-oxadiazole;3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;3-[[3-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-5-(chloromethyl)-1,2,4-oxadiazole;3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;3-[[3-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one is Cc1ccnc2nc[nH]c(=O)c12.Cc1ccnc2ncn(Cc3nc([C@@H]4[C@H]5Cc6ccccc6[C@H]54)no3)c(=O)c12.Cc1ccnc2ncn(Cc3nc([C@H]4[C@@H]5Cc6ccccc6[C@@H]54)no3)c(=O)c12.ClCc1nc([C@H]2[C@@H]3Cc4ccccc4[C@@H]32)no1.

What is the InChIKey of 3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-5-(chloromethyl)-1,2,4-oxadiazole;3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;3-[[3-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one?

The InChIKey is SESNYEPRSLAVBX-KERWGINKSA-N. The full InChI is InChI=1S/2C21H17N5O2.C13H11ClN2O.C8H7N3O/c2*1-11-6-7-22-19-16(11)21(27)26(10-23-19)9-15-24-20(25-28-15)18-14-8-12-4-2-3-5-13(12)17(14)18;14-6-10-15-13(16-17-10)12-9-5-7-3-1-2-4-8(7)11(9)12;1-5-2-3-9-7-6(5)8(12)11-4-10-7/h2*2-7,10,14,17-18H,8-9H2,1H3;1-4,9,11-12H,5-6H2;2-4H,1H3,(H,9,10,11,12)/t2*14-,17+,18+;9-,11+,12+;/m101./s1.

What are the key properties of 3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-5-(chloromethyl)-1,2,4-oxadiazole;3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;3-[[3-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one?

3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-5-(chloromethyl)-1,2,4-oxadiazole;3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;3-[[3-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 1150.66 g/mol, XLogP of 8.66, 8 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-5-(chloromethyl)-1,2,4-oxadiazole;3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;3-[[3-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 160814494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).