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

C29H45N5O3 — CID 155991535

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

1-[9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one (PubChem CID 155991535) has the molecular formula C29H45N5O3 and a molecular weight of 511.71 g/mol. Its IUPAC name is 1-[9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
• PubChem CID: 155991535
• Molecular Formula: C29H45N5O3
• Molecular Weight: 511.71 g/mol
• Exact Mass: 511.35
• IUPAC Name: 1-[9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
• SMILES: Cc1onc(C(=O)N2CCN(CC(C)C)CCCN(C(=O)CC(C)C)c3ccccc3C2)c1CN(C)C
• InChI: InChI=1S/C29H45N5O3/c1-21(2)17-27(35)34-14-10-13-32(18-22(3)4)15-16-33(19-24-11-8-9-12-26(24)34)29(36)28-25(20-31(6)7)23(5)37-30-28/h8-9,11-12,21-22H,10,13-20H2,1-7H3
• InChIKey: KAGRYWBQUSTYAA-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 73.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one (CID 155991535) is 1-[9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one.

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

The canonical SMILES for 1-[9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one is Cc1onc(C(=O)N2CCN(CC(C)C)CCCN(C(=O)CC(C)C)c3ccccc3C2)c1CN(C)C.

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

The InChIKey is KAGRYWBQUSTYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N5O3/c1-21(2)17-27(35)34-14-10-13-32(18-22(3)4)15-16-33(19-24-11-8-9-12-26(24)34)29(36)28-25(20-31(6)7)23(5)37-30-28/h8-9,11-12,21-22H,10,13-20H2,1-7H3.

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

1-[9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one has a molecular weight of 511.71 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 155991535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).