4-[[[7-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

C27H30N6O5 — CID 90837985

About 4-[[[7-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[[7-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 90837985) has the molecular formula C27H30N6O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is 4-[[[7-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[7-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 90837985
• Molecular Formula: C27H30N6O5
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.23
• IUPAC Name: 4-[[[7-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: CC(Nc1c[nH]c2c(C(=O)NCC34CCC(C(=O)O)(CC3)CC4)ncnc12)c1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C27H30N6O5/c1-15(16-2-3-19-17(10-16)33-20(34)12-38-19)32-18-11-28-22-21(18)30-14-31-23(22)24(35)29-13-26-4-7-27(8-5-26,9-6-26)25(36)37/h2-3,10-11,14-15,28,32H,4-9,12-13H2,1H3,(H,29,35)(H,33,34)(H,36,37)
• InChIKey: BTDZEBJNXZRABY-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 158.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[[7-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[[[7-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 90837985) is 4-[[[7-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for 4-[[[7-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for 4-[[[7-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is CC(Nc1c[nH]c2c(C(=O)NCC34CCC(C(=O)O)(CC3)CC4)ncnc12)c1ccc2c(c1)NC(=O)CO2.

What is the InChIKey of 4-[[[7-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is BTDZEBJNXZRABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5/c1-15(16-2-3-19-17(10-16)33-20(34)12-38-19)32-18-11-28-22-21(18)30-14-31-23(22)24(35)29-13-26-4-7-27(8-5-26,9-6-26)25(36)37/h2-3,10-11,14-15,28,32H,4-9,12-13H2,1H3,(H,29,35)(H,33,34)(H,36,37).

What are the key properties of 4-[[[7-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

4-[[[7-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 518.57 g/mol, XLogP of 3.62, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[7-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 90837985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).