3-[[4-[4-[1-[2-[2-methyl-4-[[3-methyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,5,6,8-tetrahydro-2H-1,7-naphthyridin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;molecular hydrogen

C45H61N9O4 — CID 177362598

About 3-[[4-[4-[1-[2-[2-methyl-4-[[3-methyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,5,6,8-tetrahydro-2H-1,7-naphthyridin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;molecular hydrogen

3-[[4-[4-[1-[2-[2-methyl-4-[[3-methyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,5,6,8-tetrahydro-2H-1,7-naphthyridin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;molecular hydrogen (PubChem CID 177362598) has the molecular formula C45H61N9O4 and a molecular weight of 792.04 g/mol. Its IUPAC name is 3-[[4-[4-[1-[2-[2-methyl-4-[[3-methyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,5,6,8-tetrahydro-2H-1,7-naphthyridin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;molecular hydrogen.

Molecular Properties

• Compound Name: 3-[[4-[4-[1-[2-[2-methyl-4-[[3-methyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,5,6,8-tetrahydro-2H-1,7-naphthyridin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;molecular hydrogen
• PubChem CID: 177362598
• Molecular Formula: C45H61N9O4
• Molecular Weight: 792.04 g/mol
• Exact Mass: 791.48
• IUPAC Name: 3-[[4-[4-[1-[2-[2-methyl-4-[[3-methyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,5,6,8-tetrahydro-2H-1,7-naphthyridin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;molecular hydrogen
• SMILES: Cc1cc(NC2N=C3CN(c4cnc5c(c4C)NCCO5)CCC3=CC2C)ccc1CC(=O)N1CC(N2CCN(c3ccc(CC4CCC(=O)NC4=O)cc3)CC2)C1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C45H55N9O4.3H2/c1-28-21-35(48-43-29(2)20-33-12-14-53(27-38(33)49-43)39-24-47-45-42(30(39)3)46-13-19-58-45)8-6-32(28)23-41(56)54-25-37(26-54)52-17-15-51(16-18-52)36-9-4-31(5-10-36)22-34-7-11-40(55)50-44(34)57;;;/h4-6,8-10,20-21,24,29,34,37,43,46,48H,7,11-19,22-23,25-27H2,1-3H3,(H,50,55,57);3*1H
• InChIKey: YQOQALUWKONKKM-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 134.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.04
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[4-[1-[2-[2-methyl-4-[[3-methyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,5,6,8-tetrahydro-2H-1,7-naphthyridin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;molecular hydrogen?

The IUPAC name of 3-[[4-[4-[1-[2-[2-methyl-4-[[3-methyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,5,6,8-tetrahydro-2H-1,7-naphthyridin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;molecular hydrogen (CID 177362598) is 3-[[4-[4-[1-[2-[2-methyl-4-[[3-methyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,5,6,8-tetrahydro-2H-1,7-naphthyridin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;molecular hydrogen.

What is the SMILES notation for 3-[[4-[4-[1-[2-[2-methyl-4-[[3-methyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,5,6,8-tetrahydro-2H-1,7-naphthyridin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;molecular hydrogen?

The canonical SMILES for 3-[[4-[4-[1-[2-[2-methyl-4-[[3-methyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,5,6,8-tetrahydro-2H-1,7-naphthyridin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;molecular hydrogen is Cc1cc(NC2N=C3CN(c4cnc5c(c4C)NCCO5)CCC3=CC2C)ccc1CC(=O)N1CC(N2CCN(c3ccc(CC4CCC(=O)NC4=O)cc3)CC2)C1.[H][H].[H][H].[H][H].

What is the InChIKey of 3-[[4-[4-[1-[2-[2-methyl-4-[[3-methyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,5,6,8-tetrahydro-2H-1,7-naphthyridin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;molecular hydrogen?

The InChIKey is YQOQALUWKONKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N9O4.3H2/c1-28-21-35(48-43-29(2)20-33-12-14-53(27-38(33)49-43)39-24-47-45-42(30(39)3)46-13-19-58-45)8-6-32(28)23-41(56)54-25-37(26-54)52-17-15-51(16-18-52)36-9-4-31(5-10-36)22-34-7-11-40(55)50-44(34)57;;;/h4-6,8-10,20-21,24,29,34,37,43,46,48H,7,11-19,22-23,25-27H2,1-3H3,(H,50,55,57);3*1H.

What are the key properties of 3-[[4-[4-[1-[2-[2-methyl-4-[[3-methyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,5,6,8-tetrahydro-2H-1,7-naphthyridin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;molecular hydrogen?

3-[[4-[4-[1-[2-[2-methyl-4-[[3-methyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,5,6,8-tetrahydro-2H-1,7-naphthyridin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;molecular hydrogen has a molecular weight of 792.04 g/mol, XLogP of 5.08, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-[1-[2-[2-methyl-4-[[3-methyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,5,6,8-tetrahydro-2H-1,7-naphthyridin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;molecular hydrogen is sourced from PubChem (CID 177362598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).