3-[4-[4-[1-[2-[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]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenoxy]piperidine-2,6-dione

C41H46N10O5 — CID 177363611

About 3-[4-[4-[1-[2-[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]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenoxy]piperidine-2,6-dione

3-[4-[4-[1-[2-[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]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenoxy]piperidine-2,6-dione (PubChem CID 177363611) has the molecular formula C41H46N10O5 and a molecular weight of 758.88 g/mol. Its IUPAC name is 3-[4-[4-[1-[2-[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]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenoxy]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[1-[2-[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]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenoxy]piperidine-2,6-dione
• PubChem CID: 177363611
• Molecular Formula: C41H46N10O5
• Molecular Weight: 758.88 g/mol
• Exact Mass: 758.37
• IUPAC Name: 3-[4-[4-[1-[2-[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]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenoxy]piperidine-2,6-dione
• SMILES: Cc1c(N2CCc3cnc(Nc4ccc(CC(=O)N5CC(N6CCN(c7ccc(OC8CCC(=O)NC8=O)cc7)CC6)C5)cc4)nc3C2)cnc2c1NCCO2
• InChI: InChI=1S/C41H46N10O5/c1-26-34(22-43-40-38(26)42-13-19-55-40)50-14-12-28-21-44-41(46-33(28)25-50)45-29-4-2-27(3-5-29)20-37(53)51-23-31(24-51)49-17-15-48(16-18-49)30-6-8-32(9-7-30)56-35-10-11-36(52)47-39(35)54/h2-9,21-22,31,35,42H,10-20,23-25H2,1H3,(H,44,45,46)(H,47,52,54)
• InChIKey: QCLVRTBQOIFGRB-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 157.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.88
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[1-[2-[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]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenoxy]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[1-[2-[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]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenoxy]piperidine-2,6-dione (CID 177363611) is 3-[4-[4-[1-[2-[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]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenoxy]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[1-[2-[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]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenoxy]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[1-[2-[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]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenoxy]piperidine-2,6-dione is Cc1c(N2CCc3cnc(Nc4ccc(CC(=O)N5CC(N6CCN(c7ccc(OC8CCC(=O)NC8=O)cc7)CC6)C5)cc4)nc3C2)cnc2c1NCCO2.

What is the InChIKey of 3-[4-[4-[1-[2-[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]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenoxy]piperidine-2,6-dione?

The InChIKey is QCLVRTBQOIFGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N10O5/c1-26-34(22-43-40-38(26)42-13-19-55-40)50-14-12-28-21-44-41(46-33(28)25-50)45-29-4-2-27(3-5-29)20-37(53)51-23-31(24-51)49-17-15-48(16-18-49)30-6-8-32(9-7-30)56-35-10-11-36(52)47-39(35)54/h2-9,21-22,31,35,42H,10-20,23-25H2,1H3,(H,44,45,46)(H,47,52,54).

What are the key properties of 3-[4-[4-[1-[2-[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]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenoxy]piperidine-2,6-dione?

3-[4-[4-[1-[2-[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]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenoxy]piperidine-2,6-dione has a molecular weight of 758.88 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[1-[2-[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]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenoxy]piperidine-2,6-dione is sourced from PubChem (CID 177363611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).