tert-butyl 7-[2-[4-[2-[4-[3-ethyl-4-(2-methylpropanoyl)phenyl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;7,8-dimethylnon-8-en-4-one

C55H74N8O6 — CID 177364555

About tert-butyl 7-[2-[4-[2-[4-[3-ethyl-4-(2-methylpropanoyl)phenyl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;7,8-dimethylnon-8-en-4-one

tert-butyl 7-[2-[4-[2-[4-[3-ethyl-4-(2-methylpropanoyl)phenyl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;7,8-dimethylnon-8-en-4-one (PubChem CID 177364555) has the molecular formula C55H74N8O6 and a molecular weight of 943.25 g/mol. Its IUPAC name is tert-butyl 7-[2-[4-[2-[4-[3-ethyl-4-(2-methylpropanoyl)phenyl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;7,8-dimethylnon-8-en-4-one.

Molecular Properties

• Compound Name: tert-butyl 7-[2-[4-[2-[4-[3-ethyl-4-(2-methylpropanoyl)phenyl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;7,8-dimethylnon-8-en-4-one
• PubChem CID: 177364555
• Molecular Formula: C55H74N8O6
• Molecular Weight: 943.25 g/mol
• Exact Mass: 942.57
• IUPAC Name: tert-butyl 7-[2-[4-[2-[4-[3-ethyl-4-(2-methylpropanoyl)phenyl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;7,8-dimethylnon-8-en-4-one
• SMILES: C=C(C)C(C)CCC(=O)CCC.CCc1cc(N2CCN(C(=O)Cc3ccc(Nc4ncc5c(n4)CN(c4cnc6c(c4C)N(C(=O)OC(C)(C)C)CCO6)CC5)cc3)CC2)ccc1C(=O)C(C)C
• InChI: InChI=1S/C44H54N8O5.C11H20O/c1-8-31-24-34(13-14-35(31)40(54)28(2)3)49-17-19-50(20-18-49)38(53)23-30-9-11-33(12-10-30)47-42-46-25-32-15-16-51(27-36(32)48-42)37-26-45-41-39(29(37)4)52(21-22-56-41)43(55)57-44(5,6)7;1-5-6-11(12)8-7-10(4)9(2)3/h9-14,24-26,28H,8,15-23,27H2,1-7H3,(H,46,47,48);10H,2,5-8H2,1,3-4H3
• InChIKey: JRAMWKLFGQVCET-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 150.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.25
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[4-[2-[4-[3-ethyl-4-(2-methylpropanoyl)phenyl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;7,8-dimethylnon-8-en-4-one?

The IUPAC name of tert-butyl 7-[2-[4-[2-[4-[3-ethyl-4-(2-methylpropanoyl)phenyl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;7,8-dimethylnon-8-en-4-one (CID 177364555) is tert-butyl 7-[2-[4-[2-[4-[3-ethyl-4-(2-methylpropanoyl)phenyl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;7,8-dimethylnon-8-en-4-one.

What is the SMILES notation for tert-butyl 7-[2-[4-[2-[4-[3-ethyl-4-(2-methylpropanoyl)phenyl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;7,8-dimethylnon-8-en-4-one?

The canonical SMILES for tert-butyl 7-[2-[4-[2-[4-[3-ethyl-4-(2-methylpropanoyl)phenyl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;7,8-dimethylnon-8-en-4-one is C=C(C)C(C)CCC(=O)CCC.CCc1cc(N2CCN(C(=O)Cc3ccc(Nc4ncc5c(n4)CN(c4cnc6c(c4C)N(C(=O)OC(C)(C)C)CCO6)CC5)cc3)CC2)ccc1C(=O)C(C)C.

What is the InChIKey of tert-butyl 7-[2-[4-[2-[4-[3-ethyl-4-(2-methylpropanoyl)phenyl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;7,8-dimethylnon-8-en-4-one?

The InChIKey is JRAMWKLFGQVCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N8O5.C11H20O/c1-8-31-24-34(13-14-35(31)40(54)28(2)3)49-17-19-50(20-18-49)38(53)23-30-9-11-33(12-10-30)47-42-46-25-32-15-16-51(27-36(32)48-42)37-26-45-41-39(29(37)4)52(21-22-56-41)43(55)57-44(5,6)7;1-5-6-11(12)8-7-10(4)9(2)3/h9-14,24-26,28H,8,15-23,27H2,1-7H3,(H,46,47,48);10H,2,5-8H2,1,3-4H3.

What are the key properties of tert-butyl 7-[2-[4-[2-[4-[3-ethyl-4-(2-methylpropanoyl)phenyl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;7,8-dimethylnon-8-en-4-one?

tert-butyl 7-[2-[4-[2-[4-[3-ethyl-4-(2-methylpropanoyl)phenyl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;7,8-dimethylnon-8-en-4-one has a molecular weight of 943.25 g/mol, XLogP of 10.26, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-[4-[2-[4-[3-ethyl-4-(2-methylpropanoyl)phenyl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;7,8-dimethylnon-8-en-4-one is sourced from PubChem (CID 177364555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).