1-[9-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone

C32H36N6O4 — CID 133073334

About 1-[9-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone

1-[9-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone (PubChem CID 133073334) has the molecular formula C32H36N6O4 and a molecular weight of 568.68 g/mol. Its IUPAC name is 1-[9-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[9-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
• PubChem CID: 133073334
• Molecular Formula: C32H36N6O4
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.28
• IUPAC Name: 1-[9-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
• SMILES: COCC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)c2cc(C3CC3)nc3onc(C)c23)Cc2ccccc21
• InChI: InChI=1S/C32H36N6O4/c1-22-30-26(18-27(23-11-12-23)34-31(30)42-35-22)32(40)37-17-16-36(20-25-9-5-6-13-33-25)14-7-15-38(29(39)21-41-2)28-10-4-3-8-24(28)19-37/h3-6,8-10,13,18,23H,7,11-12,14-17,19-21H2,1-2H3
• InChIKey: UAVPEARMZJSRAC-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 104.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[9-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone?

The IUPAC name of 1-[9-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone (CID 133073334) is 1-[9-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone.

What is the SMILES notation for 1-[9-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone?

The canonical SMILES for 1-[9-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone is COCC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)c2cc(C3CC3)nc3onc(C)c23)Cc2ccccc21.

What is the InChIKey of 1-[9-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone?

The InChIKey is UAVPEARMZJSRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4/c1-22-30-26(18-27(23-11-12-23)34-31(30)42-35-22)32(40)37-17-16-36(20-25-9-5-6-13-33-25)14-7-15-38(29(39)21-41-2)28-10-4-3-8-24(28)19-37/h3-6,8-10,13,18,23H,7,11-12,14-17,19-21H2,1-2H3.

What are the key properties of 1-[9-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone?

1-[9-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone has a molecular weight of 568.68 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone is sourced from PubChem (CID 133073334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).