tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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

C46H55N11O6 — CID 177363568

About tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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-[2-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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 177363568) has the molecular formula C46H55N11O6 and a molecular weight of 858.02 g/mol. Its IUPAC name is tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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-[2-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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: 177363568
• Molecular Formula: C46H55N11O6
• Molecular Weight: 858.02 g/mol
• Exact Mass: 857.43
• IUPAC Name: tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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: Cc1cc(N2CC(N3CCN(C(=O)Cc4ccc(Nc5ncc6c(n5)CN(c5cnc7c(c5C)N(C(=O)OC(C)(C)C)CCO7)CC6)cc4)CC3)C2)ccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C46H55N11O6/c1-29-22-34(10-11-37(29)56-15-13-39(58)51-44(56)60)55-26-35(27-55)52-16-18-53(19-17-52)40(59)23-31-6-8-33(9-7-31)49-43-48-24-32-12-14-54(28-36(32)50-43)38-25-47-42-41(30(38)2)57(20-21-62-42)45(61)63-46(3,4)5/h6-11,22,24-25,35H,12-21,23,26-28H2,1-5H3,(H,48,49,50)(H,51,58,60)
• InChIKey: LYLBJARAVPNJPJ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 168.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.02
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[2-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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-[2-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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 177363568) is tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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-[2-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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-[2-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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 Cc1cc(N2CC(N3CCN(C(=O)Cc4ccc(Nc5ncc6c(n5)CN(c5cnc7c(c5C)N(C(=O)OC(C)(C)C)CCO7)CC6)cc4)CC3)C2)ccc1N1CCC(=O)NC1=O.

What is the InChIKey of tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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 LYLBJARAVPNJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N11O6/c1-29-22-34(10-11-37(29)56-15-13-39(58)51-44(56)60)55-26-35(27-55)52-16-18-53(19-17-52)40(59)23-31-6-8-33(9-7-31)49-43-48-24-32-12-14-54(28-36(32)50-43)38-25-47-42-41(30(38)2)57(20-21-62-42)45(61)63-46(3,4)5/h6-11,22,24-25,35H,12-21,23,26-28H2,1-5H3,(H,48,49,50)(H,51,58,60).

What are the key properties of tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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-[2-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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 858.02 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]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 177363568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).