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

C42H32N10O4 — CID 142422329

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

3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-6-[(1R,1aR,6aS)-1-[5-[(5-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]-5-methylpyrido[3,4-d]pyrimidin-4-one (PubChem CID 142422329) has the molecular formula C42H32N10O4 and a molecular weight of 740.78 g/mol. Its IUPAC name is 3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-6-[(1R,1aR,6aS)-1-[5-[(5-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]-5-methylpyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-6-[(1R,1aR,6aS)-1-[5-[(5-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]-5-methylpyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 142422329
• Molecular Formula: C42H32N10O4
• Molecular Weight: 740.78 g/mol
• Exact Mass: 740.26
• IUPAC Name: 3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-6-[(1R,1aR,6aS)-1-[5-[(5-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]-5-methylpyrido[3,4-d]pyrimidin-4-one
• SMILES: Cc1cncc2ncn(Cc3nc([C@@H]4[C@H]5Cc6cc(-c7ncc8ncn(Cc9nc([C@H]%10[C@@H]%11Cc%12ccccc%12[C@@H]%11%10)no9)c(=O)c8c7C)ccc6[C@H]54)no3)c(=O)c12
• InChI: InChI=1S/C42H32N10O4/c1-19-12-43-13-28-32(19)41(53)51(17-45-28)15-30-47-40(50-55-30)37-27-11-23-9-22(7-8-25(23)35(27)37)38-20(2)33-29(14-44-38)46-18-52(42(33)54)16-31-48-39(49-56-31)36-26-10-21-5-3-4-6-24(21)34(26)36/h3-9,12-14,17-18,26-27,34-37H,10-11,15-16H2,1-2H3/t26-,27+,34+,35-,36+,37-/m1/s1
• InChIKey: YJKMPZAJBSPLRE-YZNGTIMRSA-N
• XLogP: 5.15
• TPSA: 173.40 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.78
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-6-[(1R,1aR,6aS)-1-[5-[(5-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]-5-methylpyrido[3,4-d]pyrimidin-4-one (CID 142422329) is 3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-6-[(1R,1aR,6aS)-1-[5-[(5-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]-5-methylpyrido[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-6-[(1R,1aR,6aS)-1-[5-[(5-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]-5-methylpyrido[3,4-d]pyrimidin-4-one is Cc1cncc2ncn(Cc3nc([C@@H]4[C@H]5Cc6cc(-c7ncc8ncn(Cc9nc([C@H]%10[C@@H]%11Cc%12ccccc%12[C@@H]%11%10)no9)c(=O)c8c7C)ccc6[C@H]54)no3)c(=O)c12.

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

The InChIKey is YJKMPZAJBSPLRE-YZNGTIMRSA-N. The full InChI is InChI=1S/C42H32N10O4/c1-19-12-43-13-28-32(19)41(53)51(17-45-28)15-30-47-40(50-55-30)37-27-11-23-9-22(7-8-25(23)35(27)37)38-20(2)33-29(14-44-38)46-18-52(42(33)54)16-31-48-39(49-56-31)36-26-10-21-5-3-4-6-24(21)34(26)36/h3-9,12-14,17-18,26-27,34-37H,10-11,15-16H2,1-2H3/t26-,27+,34+,35-,36+,37-/m1/s1.

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

3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-6-[(1R,1aR,6aS)-1-[5-[(5-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]-5-methylpyrido[3,4-d]pyrimidin-4-one has a molecular weight of 740.78 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-6-[(1R,1aR,6aS)-1-[5-[(5-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]-5-methylpyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 142422329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).