tert-butyl 3-[8-[(2,4-dimethoxyphenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C26H32N6O6 — CID 154663232

About tert-butyl 3-[8-[(2,4-dimethoxyphenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[8-[(2,4-dimethoxyphenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 154663232) has the molecular formula C26H32N6O6 and a molecular weight of 524.58 g/mol. Its IUPAC name is tert-butyl 3-[8-[(2,4-dimethoxyphenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[8-[(2,4-dimethoxyphenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 154663232
• Molecular Formula: C26H32N6O6
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.24
• IUPAC Name: tert-butyl 3-[8-[(2,4-dimethoxyphenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COc1ccc(Cn2c(=O)c(=O)[nH]c3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)ncnc32)c(OC)c1
• InChI: InChI=1S/C26H32N6O6/c1-26(2,3)38-25(35)32-16-7-8-17(32)13-30(12-16)21-20-22(28-14-27-21)31(24(34)23(33)29-20)11-15-6-9-18(36-4)10-19(15)37-5/h6,9-10,14,16-17H,7-8,11-13H2,1-5H3,(H,29,33)
• InChIKey: MVWVXFNIMZRKNT-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 131.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[8-[(2,4-dimethoxyphenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[8-[(2,4-dimethoxyphenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 154663232) is tert-butyl 3-[8-[(2,4-dimethoxyphenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[8-[(2,4-dimethoxyphenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[8-[(2,4-dimethoxyphenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COc1ccc(Cn2c(=O)c(=O)[nH]c3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)ncnc32)c(OC)c1.

What is the InChIKey of tert-butyl 3-[8-[(2,4-dimethoxyphenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is MVWVXFNIMZRKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O6/c1-26(2,3)38-25(35)32-16-7-8-17(32)13-30(12-16)21-20-22(28-14-27-21)31(24(34)23(33)29-20)11-15-6-9-18(36-4)10-19(15)37-5/h6,9-10,14,16-17H,7-8,11-13H2,1-5H3,(H,29,33).

What are the key properties of tert-butyl 3-[8-[(2,4-dimethoxyphenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[8-[(2,4-dimethoxyphenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 524.58 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[8-[(2,4-dimethoxyphenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 154663232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).