1-[2-methyl-4-[1-[2-[4-[4-[[7-[(3E)-4-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]phenyl]-1,3-diazinane-2,4-dione

C46H55N9O3 — CID 177197335

About 1-[2-methyl-4-[1-[2-[4-[4-[[7-[(3E)-4-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]phenyl]-1,3-diazinane-2,4-dione

1-[2-methyl-4-[1-[2-[4-[4-[[7-[(3E)-4-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 177197335) has the molecular formula C46H55N9O3 and a molecular weight of 782.01 g/mol. Its IUPAC name is 1-[2-methyl-4-[1-[2-[4-[4-[[7-[(3E)-4-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-methyl-4-[1-[2-[4-[4-[[7-[(3E)-4-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]phenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 177197335
• Molecular Formula: C46H55N9O3
• Molecular Weight: 782.01 g/mol
• Exact Mass: 781.44
• IUPAC Name: 1-[2-methyl-4-[1-[2-[4-[4-[[7-[(3E)-4-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]phenyl]-1,3-diazinane-2,4-dione
• SMILES: C=C/C(=C(/C)C1=C(C)OCCN1)c1ccc2cnc(Nc3ccc(N4CCN(CCN5CCC(c6ccc(N7CCC(=O)NC7=O)c(C)c6)CC5)CC4)cc3)nc2c1
• InChI: InChI=1S/C46H55N9O3/c1-5-40(32(3)44-33(4)58-27-17-47-44)36-6-7-37-30-48-45(50-41(37)29-36)49-38-9-11-39(12-10-38)54-25-23-53(24-26-54)22-21-52-18-14-34(15-19-52)35-8-13-42(31(2)28-35)55-20-16-43(56)51-46(55)57/h5-13,28-30,34,47H,1,14-27H2,2-4H3,(H,48,49,50)(H,51,56,57)/b40-32+
• InChIKey: MAZRVHPSCFQHDU-GGPBTZDJSA-N
• XLogP: 6.94
• TPSA: 118.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.01
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[1-[2-[4-[4-[[7-[(3E)-4-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]phenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[2-methyl-4-[1-[2-[4-[4-[[7-[(3E)-4-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]phenyl]-1,3-diazinane-2,4-dione (CID 177197335) is 1-[2-methyl-4-[1-[2-[4-[4-[[7-[(3E)-4-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]phenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[2-methyl-4-[1-[2-[4-[4-[[7-[(3E)-4-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]phenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[2-methyl-4-[1-[2-[4-[4-[[7-[(3E)-4-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]phenyl]-1,3-diazinane-2,4-dione is C=C/C(=C(/C)C1=C(C)OCCN1)c1ccc2cnc(Nc3ccc(N4CCN(CCN5CCC(c6ccc(N7CCC(=O)NC7=O)c(C)c6)CC5)CC4)cc3)nc2c1.

What is the InChIKey of 1-[2-methyl-4-[1-[2-[4-[4-[[7-[(3E)-4-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]phenyl]-1,3-diazinane-2,4-dione?

The InChIKey is MAZRVHPSCFQHDU-GGPBTZDJSA-N. The full InChI is InChI=1S/C46H55N9O3/c1-5-40(32(3)44-33(4)58-27-17-47-44)36-6-7-37-30-48-45(50-41(37)29-36)49-38-9-11-39(12-10-38)54-25-23-53(24-26-54)22-21-52-18-14-34(15-19-52)35-8-13-42(31(2)28-35)55-20-16-43(56)51-46(55)57/h5-13,28-30,34,47H,1,14-27H2,2-4H3,(H,48,49,50)(H,51,56,57)/b40-32+.

What are the key properties of 1-[2-methyl-4-[1-[2-[4-[4-[[7-[(3E)-4-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]phenyl]-1,3-diazinane-2,4-dione?

1-[2-methyl-4-[1-[2-[4-[4-[[7-[(3E)-4-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 782.01 g/mol, XLogP of 6.94, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-4-[1-[2-[4-[4-[[7-[(3E)-4-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177197335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).