3-[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione

C43H49N11O5 — CID 177364343

About 3-[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione

3-[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 177364343) has the molecular formula C43H49N11O5 and a molecular weight of 799.94 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 177364343
• Molecular Formula: C43H49N11O5
• Molecular Weight: 799.94 g/mol
• Exact Mass: 799.39
• IUPAC Name: 3-[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: Cc1c(N2CCc3cnc(Nc4ccc(C(=O)N5CCN(C(=O)CN6CCN(c7ccc(C8CCC(=O)NC8=O)cc7)CC6)CC5)cc4)nc3C2)cnc2c1NCCO2
• InChI: InChI=1S/C43H49N11O5/c1-28-36(25-45-41-39(28)44-13-23-59-41)54-14-12-31-24-46-43(48-35(31)26-54)47-32-6-2-30(3-7-32)42(58)53-21-19-52(20-22-53)38(56)27-50-15-17-51(18-16-50)33-8-4-29(5-9-33)34-10-11-37(55)49-40(34)57/h2-9,24-25,34,44H,10-23,26-27H2,1H3,(H,46,47,48)(H,49,55,57)
• InChIKey: XXJYOFXPOOJHLC-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 168.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.94
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (CID 177364343) is 3-[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is Cc1c(N2CCc3cnc(Nc4ccc(C(=O)N5CCN(C(=O)CN6CCN(c7ccc(C8CCC(=O)NC8=O)cc7)CC6)CC5)cc4)nc3C2)cnc2c1NCCO2.

What is the InChIKey of 3-[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is XXJYOFXPOOJHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N11O5/c1-28-36(25-45-41-39(28)44-13-23-59-41)54-14-12-31-24-46-43(48-35(31)26-54)47-32-6-2-30(3-7-32)42(58)53-21-19-52(20-22-53)38(56)27-50-15-17-51(18-16-50)33-8-4-29(5-9-33)34-10-11-37(55)49-40(34)57/h2-9,24-25,34,44H,10-23,26-27H2,1H3,(H,46,47,48)(H,49,55,57).

What are the key properties of 3-[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

3-[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 799.94 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 177364343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).