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

C42H44N8O3 — CID 177197801

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

3-[4-[3-[4-[[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 177197801) has the molecular formula C42H44N8O3 and a molecular weight of 708.87 g/mol. Its IUPAC name is 3-[4-[3-[4-[[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[4-[[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 177197801
• Molecular Formula: C42H44N8O3
• Molecular Weight: 708.87 g/mol
• Exact Mass: 708.35
• IUPAC Name: 3-[4-[3-[4-[[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: Cc1c(-c2ccc3cnc(Nc4ccc(CN5CCN(C6CN(c7ccc(C8CCC(=O)NC8=O)cc7)C6)CC5)cc4)cc3c2)cnc2c1NCCO2
• InChI: InChI=1S/C42H44N8O3/c1-27-37(23-45-42-40(27)43-14-19-53-42)30-4-5-31-22-44-38(21-32(31)20-30)46-33-8-2-28(3-9-33)24-48-15-17-49(18-16-48)35-25-50(26-35)34-10-6-29(7-11-34)36-12-13-39(51)47-41(36)52/h2-11,20-23,35-36,43H,12-19,24-26H2,1H3,(H,44,46)(H,47,51,52)
• InChIKey: BFVPGGHUOGNUSA-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 114.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.87
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3-[4-[[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione (CID 177197801) is 3-[4-[3-[4-[[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[3-[4-[[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione is Cc1c(-c2ccc3cnc(Nc4ccc(CN5CCN(C6CN(c7ccc(C8CCC(=O)NC8=O)cc7)C6)CC5)cc4)cc3c2)cnc2c1NCCO2.

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

The InChIKey is BFVPGGHUOGNUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N8O3/c1-27-37(23-45-42-40(27)43-14-19-53-42)30-4-5-31-22-44-38(21-32(31)20-30)46-33-8-2-28(3-9-33)24-48-15-17-49(18-16-48)35-25-50(26-35)34-10-6-29(7-11-34)36-12-13-39(51)47-41(36)52/h2-11,20-23,35-36,43H,12-19,24-26H2,1H3,(H,44,46)(H,47,51,52).

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

3-[4-[3-[4-[[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 708.87 g/mol, XLogP of 5.68, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-[[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 177197801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).