3-methyl-1-[9-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoyl]-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one

C33H38N6O4 — CID 110063917

About 3-methyl-1-[9-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoyl]-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one

3-methyl-1-[9-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoyl]-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one (PubChem CID 110063917) has the molecular formula C33H38N6O4 and a molecular weight of 582.71 g/mol. Its IUPAC name is 3-methyl-1-[9-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoyl]-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one.

Molecular Properties

• Compound Name: 3-methyl-1-[9-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoyl]-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
• PubChem CID: 110063917
• Molecular Formula: C33H38N6O4
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.30
• IUPAC Name: 3-methyl-1-[9-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoyl]-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
• SMILES: Cc1nonc1COc1ccc(C(=O)N2CCN(c3ccccn3)CCCN(C(=O)CC(C)C)c3ccccc3C2)cc1
• InChI: InChI=1S/C33H38N6O4/c1-24(2)21-32(40)39-18-8-17-37(31-11-6-7-16-34-31)19-20-38(22-27-9-4-5-10-30(27)39)33(41)26-12-14-28(15-13-26)42-23-29-25(3)35-43-36-29/h4-7,9-16,24H,8,17-23H2,1-3H3
• InChIKey: KQAZLXVFIPCYPU-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 104.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[9-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoyl]-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one?

The IUPAC name of 3-methyl-1-[9-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoyl]-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one (CID 110063917) is 3-methyl-1-[9-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoyl]-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one.

What is the SMILES notation for 3-methyl-1-[9-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoyl]-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one?

The canonical SMILES for 3-methyl-1-[9-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoyl]-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one is Cc1nonc1COc1ccc(C(=O)N2CCN(c3ccccn3)CCCN(C(=O)CC(C)C)c3ccccc3C2)cc1.

What is the InChIKey of 3-methyl-1-[9-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoyl]-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one?

The InChIKey is KQAZLXVFIPCYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O4/c1-24(2)21-32(40)39-18-8-17-37(31-11-6-7-16-34-31)19-20-38(22-27-9-4-5-10-30(27)39)33(41)26-12-14-28(15-13-26)42-23-29-25(3)35-43-36-29/h4-7,9-16,24H,8,17-23H2,1-3H3.

What are the key properties of 3-methyl-1-[9-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoyl]-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one?

3-methyl-1-[9-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoyl]-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one has a molecular weight of 582.71 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[9-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoyl]-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one is sourced from PubChem (CID 110063917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).