tert-butyl 7-[2-[4-[4-[2-[4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C55H68N12O6 — CID 177362824

About tert-butyl 7-[2-[4-[4-[2-[4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-[2-[4-[4-[2-[4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 177362824) has the molecular formula C55H68N12O6 and a molecular weight of 993.23 g/mol. Its IUPAC name is tert-butyl 7-[2-[4-[4-[2-[4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[2-[4-[4-[2-[4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 177362824
• Molecular Formula: C55H68N12O6
• Molecular Weight: 993.23 g/mol
• Exact Mass: 992.54
• IUPAC Name: tert-butyl 7-[2-[4-[4-[2-[4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: COc1ccc(CN2C(=O)CCN(c3ccc(N4CCN(CCN5CCN(c6ccc(Nc7ncc8c(n7)CN(c7cnc9c(c7C)N(C(=O)OC(C)(C)C)CCO9)CC8)cc6)CC5)CC4)cc3C)C2=O)cc1
• InChI: InChI=1S/C55H68N12O6/c1-38-33-44(13-16-47(38)65-20-18-49(68)67(53(65)69)36-40-7-14-45(71-6)15-8-40)63-29-25-61(26-30-63)22-21-60-23-27-62(28-24-60)43-11-9-42(10-12-43)58-52-57-34-41-17-19-64(37-46(41)59-52)48-35-56-51-50(39(48)2)66(31-32-72-51)54(70)73-55(3,4)5/h7-16,33-35H,17-32,36-37H2,1-6H3,(H,57,58,59)
• InChIKey: PGKGQNJTDVRFKY-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 155.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.23
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[4-[4-[2-[4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The IUPAC name of tert-butyl 7-[2-[4-[4-[2-[4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 177362824) is tert-butyl 7-[2-[4-[4-[2-[4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[2-[4-[4-[2-[4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[2-[4-[4-[2-[4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is COc1ccc(CN2C(=O)CCN(c3ccc(N4CCN(CCN5CCN(c6ccc(Nc7ncc8c(n7)CN(c7cnc9c(c7C)N(C(=O)OC(C)(C)C)CCO9)CC8)cc6)CC5)CC4)cc3C)C2=O)cc1.

What is the InChIKey of tert-butyl 7-[2-[4-[4-[2-[4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The InChIKey is PGKGQNJTDVRFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H68N12O6/c1-38-33-44(13-16-47(38)65-20-18-49(68)67(53(65)69)36-40-7-14-45(71-6)15-8-40)63-29-25-61(26-30-63)22-21-60-23-27-62(28-24-60)43-11-9-42(10-12-43)58-52-57-34-41-17-19-64(37-46(41)59-52)48-35-56-51-50(39(48)2)66(31-32-72-51)54(70)73-55(3,4)5/h7-16,33-35H,17-32,36-37H2,1-6H3,(H,57,58,59).

What are the key properties of tert-butyl 7-[2-[4-[4-[2-[4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

tert-butyl 7-[2-[4-[4-[2-[4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 993.23 g/mol, XLogP of 7.24, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-[4-[4-[2-[4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 177362824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).