3-[1-methyl-6-[4-[1-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione

C44H45N11O4 — CID 177197520

About 3-[1-methyl-6-[4-[1-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione

3-[1-methyl-6-[4-[1-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione (PubChem CID 177197520) has the molecular formula C44H45N11O4 and a molecular weight of 791.92 g/mol. Its IUPAC name is 3-[1-methyl-6-[4-[1-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[1-methyl-6-[4-[1-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione
• PubChem CID: 177197520
• Molecular Formula: C44H45N11O4
• Molecular Weight: 791.92 g/mol
• Exact Mass: 791.37
• IUPAC Name: 3-[1-methyl-6-[4-[1-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione
• SMILES: Cc1c(-c2ccc3cnc(Nc4ccc(CC(=O)N5CC(N6CCN(c7ccc8c(C9CCC(=O)NC9=O)nn(C)c8c7)CC6)C5)cc4)nc3c2)cnc2c1NCCO2
• InChI: InChI=1S/C44H45N11O4/c1-26-35(23-46-43-40(26)45-13-18-59-43)28-5-6-29-22-47-44(49-36(29)20-28)48-30-7-3-27(4-8-30)19-39(57)55-24-32(25-55)54-16-14-53(15-17-54)31-9-10-33-37(21-31)52(2)51-41(33)34-11-12-38(56)50-42(34)58/h3-10,20-23,32,34,45H,11-19,24-25H2,1-2H3,(H,47,48,49)(H,50,56,58)
• InChIKey: USKLUIHPBSMDKR-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 162.74 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	791.92
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-6-[4-[1-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[1-methyl-6-[4-[1-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione (CID 177197520) is 3-[1-methyl-6-[4-[1-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[1-methyl-6-[4-[1-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[1-methyl-6-[4-[1-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione is Cc1c(-c2ccc3cnc(Nc4ccc(CC(=O)N5CC(N6CCN(c7ccc8c(C9CCC(=O)NC9=O)nn(C)c8c7)CC6)C5)cc4)nc3c2)cnc2c1NCCO2.

What is the InChIKey of 3-[1-methyl-6-[4-[1-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione?

The InChIKey is USKLUIHPBSMDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45N11O4/c1-26-35(23-46-43-40(26)45-13-18-59-43)28-5-6-29-22-47-44(49-36(29)20-28)48-30-7-3-27(4-8-30)19-39(57)55-24-32(25-55)54-16-14-53(15-17-54)31-9-10-33-37(21-31)52(2)51-41(33)34-11-12-38(56)50-42(34)58/h3-10,20-23,32,34,45H,11-19,24-25H2,1-2H3,(H,47,48,49)(H,50,56,58).

What are the key properties of 3-[1-methyl-6-[4-[1-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione?

3-[1-methyl-6-[4-[1-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione has a molecular weight of 791.92 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-methyl-6-[4-[1-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177197520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).