tert-butyl 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate

C37H52N6O6 — CID 175579729

About tert-butyl 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 175579729) has the molecular formula C37H52N6O6 and a molecular weight of 676.86 g/mol. Its IUPAC name is tert-butyl 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate
• PubChem CID: 175579729
• Molecular Formula: C37H52N6O6
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.39
• IUPAC Name: tert-butyl 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate
• SMILES: COCOc1cc(N2CCc3c(nc(OCCCN4CCOCC4)nc3N3CC(C)N(C(=O)OC(C)(C)C)C(C)C3)C2)c2ccccc2c1
• InChI: InChI=1S/C37H52N6O6/c1-26-22-42(23-27(2)43(26)36(44)49-37(3,4)5)34-31-12-14-41(33-21-29(48-25-45-6)20-28-10-7-8-11-30(28)33)24-32(31)38-35(39-34)47-17-9-13-40-15-18-46-19-16-40/h7-8,10-11,20-21,26-27H,9,12-19,22-25H2,1-6H3
• InChIKey: FOQBYBCWEZQMMH-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 101.96 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate (CID 175579729) is tert-butyl 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate is COCOc1cc(N2CCc3c(nc(OCCCN4CCOCC4)nc3N3CC(C)N(C(=O)OC(C)(C)C)C(C)C3)C2)c2ccccc2c1.

What is the InChIKey of tert-butyl 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate?

The InChIKey is FOQBYBCWEZQMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N6O6/c1-26-22-42(23-27(2)43(26)36(44)49-37(3,4)5)34-31-12-14-41(33-21-29(48-25-45-6)20-28-10-7-8-11-30(28)33)24-32(31)38-35(39-34)47-17-9-13-40-15-18-46-19-16-40/h7-8,10-11,20-21,26-27H,9,12-19,22-25H2,1-6H3.

What are the key properties of tert-butyl 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate?

tert-butyl 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 676.86 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 175579729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).