N-methyl-4-[4-[1-[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperidin-4-yl]phenyl]-5-oxopentanamide;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione

C54H63N9O5 — CID 177197876

About N-methyl-4-[4-[1-[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperidin-4-yl]phenyl]-5-oxopentanamide;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione

N-methyl-4-[4-[1-[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperidin-4-yl]phenyl]-5-oxopentanamide;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione (PubChem CID 177197876) has the molecular formula C54H63N9O5 and a molecular weight of 918.16 g/mol. Its IUPAC name is N-methyl-4-[4-[1-[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperidin-4-yl]phenyl]-5-oxopentanamide;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: N-methyl-4-[4-[1-[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperidin-4-yl]phenyl]-5-oxopentanamide;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione
• PubChem CID: 177197876
• Molecular Formula: C54H63N9O5
• Molecular Weight: 918.16 g/mol
• Exact Mass: 917.50
• IUPAC Name: N-methyl-4-[4-[1-[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperidin-4-yl]phenyl]-5-oxopentanamide;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione
• SMILES: C=C/C(=C\C)C1CCC(=O)NC1=O.CNC(=O)CCC(C=O)c1ccc(C2CCN(C3CCN(c4ccc(Nc5ncc6ccc(-c7cnc8c(c7C)NCCO8)cc6n5)cc4)CC3)CC2)cc1
• InChI: InChI=1S/C44H50N8O3.C10H13NO2/c1-29-39(27-47-43-42(29)46-19-24-55-43)33-7-8-34-26-48-44(50-40(34)25-33)49-36-10-12-37(13-11-36)52-22-17-38(18-23-52)51-20-15-32(16-21-51)30-3-5-31(6-4-30)35(28-53)9-14-41(54)45-2;1-3-7(4-2)8-5-6-9(12)11-10(8)13/h3-8,10-13,25-28,32,35,38,46H,9,14-24H2,1-2H3,(H,45,54)(H,48,49,50);3-4,8H,1,5-6H2,2H3,(H,11,12,13)/b;7-4+
• InChIKey: QIIQFGNGXYVLNW-DNLQIICGSA-N
• XLogP: 8.38
• TPSA: 170.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.16
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[1-[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperidin-4-yl]phenyl]-5-oxopentanamide;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione?

The IUPAC name of N-methyl-4-[4-[1-[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperidin-4-yl]phenyl]-5-oxopentanamide;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione (CID 177197876) is N-methyl-4-[4-[1-[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperidin-4-yl]phenyl]-5-oxopentanamide;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione.

What is the SMILES notation for N-methyl-4-[4-[1-[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperidin-4-yl]phenyl]-5-oxopentanamide;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione?

The canonical SMILES for N-methyl-4-[4-[1-[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperidin-4-yl]phenyl]-5-oxopentanamide;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione is C=C/C(=C\C)C1CCC(=O)NC1=O.CNC(=O)CCC(C=O)c1ccc(C2CCN(C3CCN(c4ccc(Nc5ncc6ccc(-c7cnc8c(c7C)NCCO8)cc6n5)cc4)CC3)CC2)cc1.

What is the InChIKey of N-methyl-4-[4-[1-[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperidin-4-yl]phenyl]-5-oxopentanamide;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione?

The InChIKey is QIIQFGNGXYVLNW-DNLQIICGSA-N. The full InChI is InChI=1S/C44H50N8O3.C10H13NO2/c1-29-39(27-47-43-42(29)46-19-24-55-43)33-7-8-34-26-48-44(50-40(34)25-33)49-36-10-12-37(13-11-36)52-22-17-38(18-23-52)51-20-15-32(16-21-51)30-3-5-31(6-4-30)35(28-53)9-14-41(54)45-2;1-3-7(4-2)8-5-6-9(12)11-10(8)13/h3-8,10-13,25-28,32,35,38,46H,9,14-24H2,1-2H3,(H,45,54)(H,48,49,50);3-4,8H,1,5-6H2,2H3,(H,11,12,13)/b;7-4+.

What are the key properties of N-methyl-4-[4-[1-[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperidin-4-yl]phenyl]-5-oxopentanamide;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione?

N-methyl-4-[4-[1-[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperidin-4-yl]phenyl]-5-oxopentanamide;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione has a molecular weight of 918.16 g/mol, XLogP of 8.38, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[4-[1-[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperidin-4-yl]phenyl]-5-oxopentanamide;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177197876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).