1-[9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-phenoxyethanone

C32H43N5O4 — CID 133071540

About 1-[9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-phenoxyethanone

1-[9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-phenoxyethanone (PubChem CID 133071540) has the molecular formula C32H43N5O4 and a molecular weight of 561.73 g/mol. Its IUPAC name is 1-[9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-phenoxyethanone.

Molecular Properties

• Compound Name: 1-[9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-phenoxyethanone
• PubChem CID: 133071540
• Molecular Formula: C32H43N5O4
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.33
• IUPAC Name: 1-[9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-phenoxyethanone
• SMILES: Cc1cccc2c1N(C(=O)COc1ccccc1)CCCN(C(C)C)CCN(C(=O)c1noc(C)c1CN(C)C)C2
• InChI: InChI=1S/C32H43N5O4/c1-23(2)35-16-11-17-37(29(38)22-40-27-14-8-7-9-15-27)31-24(3)12-10-13-26(31)20-36(19-18-35)32(39)30-28(21-34(5)6)25(4)41-33-30/h7-10,12-15,23H,11,16-22H2,1-6H3
• InChIKey: QYIZQGVAGJELDP-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 82.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-phenoxyethanone?

The IUPAC name of 1-[9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-phenoxyethanone (CID 133071540) is 1-[9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-phenoxyethanone.

What is the SMILES notation for 1-[9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-phenoxyethanone?

The canonical SMILES for 1-[9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-phenoxyethanone is Cc1cccc2c1N(C(=O)COc1ccccc1)CCCN(C(C)C)CCN(C(=O)c1noc(C)c1CN(C)C)C2.

What is the InChIKey of 1-[9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-phenoxyethanone?

The InChIKey is QYIZQGVAGJELDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O4/c1-23(2)35-16-11-17-37(29(38)22-40-27-14-8-7-9-15-27)31-24(3)12-10-13-26(31)20-36(19-18-35)32(39)30-28(21-34(5)6)25(4)41-33-30/h7-10,12-15,23H,11,16-22H2,1-6H3.

What are the key properties of 1-[9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-phenoxyethanone?

1-[9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-phenoxyethanone has a molecular weight of 561.73 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-phenoxyethanone is sourced from PubChem (CID 133071540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).