1-[[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-1,3-diazinane-2,4-dione

C43H49N11O3 — CID 177197565

About 1-[[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-1,3-diazinane-2,4-dione

1-[[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-1,3-diazinane-2,4-dione (PubChem CID 177197565) has the molecular formula C43H49N11O3 and a molecular weight of 767.94 g/mol. Its IUPAC name is 1-[[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-1,3-diazinane-2,4-dione
• PubChem CID: 177197565
• Molecular Formula: C43H49N11O3
• Molecular Weight: 767.94 g/mol
• Exact Mass: 767.40
• IUPAC Name: 1-[[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-1,3-diazinane-2,4-dione
• SMILES: Cc1c(-c2ccc3cnc(Nc4ccc(N5CCN(CCN6CCN(c7ccc(CN8CCC(=O)NC8=O)cc7)CC6)CC5)cc4)nc3c2)cnc2c1NCCO2
• InChI: InChI=1S/C43H49N11O3/c1-30-37(28-45-41-40(30)44-13-25-57-41)32-4-5-33-27-46-42(48-38(33)26-32)47-34-6-10-36(11-7-34)53-23-19-51(20-24-53)16-15-50-17-21-52(22-18-50)35-8-2-31(3-9-35)29-54-14-12-39(55)49-43(54)56/h2-11,26-28,44H,12-25,29H2,1H3,(H,46,47,48)(H,49,55,56)
• InChIKey: LCHNIHUCOJDDIZ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 134.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.94
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-1,3-diazinane-2,4-dione (CID 177197565) is 1-[[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-1,3-diazinane-2,4-dione is Cc1c(-c2ccc3cnc(Nc4ccc(N5CCN(CCN6CCN(c7ccc(CN8CCC(=O)NC8=O)cc7)CC6)CC5)cc4)nc3c2)cnc2c1NCCO2.

What is the InChIKey of 1-[[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-1,3-diazinane-2,4-dione?

The InChIKey is LCHNIHUCOJDDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N11O3/c1-30-37(28-45-41-40(30)44-13-25-57-41)32-4-5-33-27-46-42(48-38(33)26-32)47-34-6-10-36(11-7-34)53-23-19-51(20-24-53)16-15-50-17-21-52(22-18-50)35-8-2-31(3-9-35)29-54-14-12-39(55)49-43(54)56/h2-11,26-28,44H,12-25,29H2,1H3,(H,46,47,48)(H,49,55,56).

What are the key properties of 1-[[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-1,3-diazinane-2,4-dione?

1-[[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-1,3-diazinane-2,4-dione has a molecular weight of 767.94 g/mol, XLogP of 4.93, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177197565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).