tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]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

C45H53N11O6 — CID 177363761

About tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]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)phenyl]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 177363761) has the molecular formula C45H53N11O6 and a molecular weight of 843.99 g/mol. Its IUPAC name is tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]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)phenyl]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: 177363761
• Molecular Formula: C45H53N11O6
• Molecular Weight: 843.99 g/mol
• Exact Mass: 843.42
• IUPAC Name: tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]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: Cc1c(N2CCc3cnc(Nc4ccc(CC(=O)N5CCN(C6CN(c7ccc(N8CCC(=O)NC8=O)cc7)C6)CC5)cc4)nc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2
• InChI: InChI=1S/C45H53N11O6/c1-29-37(25-46-41-40(29)56(21-22-61-41)44(60)62-45(2,3)4)53-15-13-31-24-47-42(49-36(31)28-53)48-32-7-5-30(6-8-32)23-39(58)52-19-17-51(18-20-52)35-26-54(27-35)33-9-11-34(12-10-33)55-16-14-38(57)50-43(55)59/h5-12,24-25,35H,13-23,26-28H2,1-4H3,(H,47,48,49)(H,50,57,59)
• InChIKey: BPHWTYSHZBTTCZ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 168.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.99
LogP ≤ 5	4.64
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)phenyl]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)phenyl]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 177363761) is tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]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)phenyl]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)phenyl]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 Cc1c(N2CCc3cnc(Nc4ccc(CC(=O)N5CCN(C6CN(c7ccc(N8CCC(=O)NC8=O)cc7)C6)CC5)cc4)nc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2.

What is the InChIKey of tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]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 BPHWTYSHZBTTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N11O6/c1-29-37(25-46-41-40(29)56(21-22-61-41)44(60)62-45(2,3)4)53-15-13-31-24-47-42(49-36(31)28-53)48-32-7-5-30(6-8-32)23-39(58)52-19-17-51(18-20-52)35-26-54(27-35)33-9-11-34(12-10-33)55-16-14-38(57)50-43(55)59/h5-12,24-25,35H,13-23,26-28H2,1-4H3,(H,47,48,49)(H,50,57,59).

What are the key properties of tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]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)phenyl]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 843.99 g/mol, XLogP of 4.64, 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)phenyl]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 177363761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).