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

C45H50N8O3 — CID 177197473

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

3-[2-methyl-4-[4-[[1-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 177197473) has the molecular formula C45H50N8O3 and a molecular weight of 750.95 g/mol. Its IUPAC name is 3-[2-methyl-4-[4-[[1-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[2-methyl-4-[4-[[1-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 177197473
• Molecular Formula: C45H50N8O3
• Molecular Weight: 750.95 g/mol
• Exact Mass: 750.40
• IUPAC Name: 3-[2-methyl-4-[4-[[1-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: Cc1cc(N2CCN(CC3CCN(c4ccc(Nc5cc6cc(-c7cnc8c(c7C)NCCO8)ccc6cn5)cc4)CC3)CC2)ccc1C1CCC(=O)NC1=O
• InChI: InChI=1S/C45H50N8O3/c1-29-23-37(9-10-38(29)39-11-12-42(54)50-44(39)55)53-20-18-51(19-21-53)28-31-13-16-52(17-14-31)36-7-5-35(6-8-36)49-41-25-34-24-32(3-4-33(34)26-47-41)40-27-48-45-43(30(40)2)46-15-22-56-45/h3-10,23-27,31,39,46H,11-22,28H2,1-2H3,(H,47,49)(H,50,54,55)
• InChIKey: CUAGPHJYCFCIFL-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 114.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.95
LogP ≤ 5	7.02
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': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[2-methyl-4-[4-[[1-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (CID 177197473) is 3-[2-methyl-4-[4-[[1-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[2-methyl-4-[4-[[1-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is Cc1cc(N2CCN(CC3CCN(c4ccc(Nc5cc6cc(-c7cnc8c(c7C)NCCO8)ccc6cn5)cc4)CC3)CC2)ccc1C1CCC(=O)NC1=O.

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

The InChIKey is CUAGPHJYCFCIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N8O3/c1-29-23-37(9-10-38(29)39-11-12-42(54)50-44(39)55)53-20-18-51(19-21-53)28-31-13-16-52(17-14-31)36-7-5-35(6-8-36)49-41-25-34-24-32(3-4-33(34)26-47-41)40-27-48-45-43(30(40)2)46-15-22-56-45/h3-10,23-27,31,39,46H,11-22,28H2,1-2H3,(H,47,49)(H,50,54,55).

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

3-[2-methyl-4-[4-[[1-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 750.95 g/mol, XLogP of 7.02, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methyl-4-[4-[[1-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 177197473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).